(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one

C99H128N30O8S4 — CID 160990641

IUPAC(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)nc23)CC1.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@@H](C)O)CC3)csc12.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@H](C)O)CC3)csc12.Cc1sc2c(-c3cnc(N)nc3)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C27H32N6O2S.3C24H32N8O2S/c1-18(34)26(35)32-12-10-31(11-13-32)16-20-17-36-25-23(20)29-27(33-8-3-2-4-9-33)30-24(25)21-7-5-6-19-14-28-15-22(19)21;2*1-15-18(12-26-23(25)27-15)20-21-19(28-24(29-20)32-6-4-3-5-7-32)17(14-35-21)13-30-8-10-31(11-9-30)22(34)16(2)33;1-15(33)22(34)31-10-8-30(9-11-31)14-18-16(2)35-21-19(17-12-26-23(25)27-13-17)28-24(29-20(18)21)32-6-4-3-5-7-32/h5-7,15,17-18,34H,2-4,8-14,16H2,1H3;2*12,14,16,33H,3-11,13H2,1-2H3,(H2,25,26,27);12-13,15,33H,3-11,14H2,1-2H3,(H2,25,26,27)/t18-;2*16-;15-/m1100/s1
InChIKeyTUOQIRZERANINF-KBAAVZMPSA-N
MW1994.58 g/mol
LogP9.47
Rot. Bonds20

About (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one

(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 160990641) has the molecular formula C99H128N30O8S4 and a molecular weight of 1994.58 g/mol. Its IUPAC name is (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID160990641
Molecular FormulaC99H128N30O8S4
Molecular Weight1994.58 g/mol
Exact Mass1992.94
IUPAC Name(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)nc23)CC1.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@@H](C)O)CC3)csc12.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@H](C)O)CC3)csc12.Cc1sc2c(-c3cnc(N)nc3)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C27H32N6O2S.3C24H32N8O2S/c1-18(34)26(35)32-12-10-31(11-13-32)16-20-17-36-25-23(20)29-27(33-8-3-2-4-9-33)30-24(25)21-7-5-6-19-14-28-15-22(19)21;2*1-15-18(12-26-23(25)27-15)20-21-19(28-24(29-20)32-6-4-3-5-7-32)17(14-35-21)13-30-8-10-31(11-9-30)22(34)16(2)33;1-15(33)22(34)31-10-8-30(9-11-31)14-18-16(2)35-21-19(17-12-26-23(25)27-13-17)28-24(29-20(18)21)32-6-4-3-5-7-32/h5-7,15,17-18,34H,2-4,8-14,16H2,1H3;2*12,14,16,33H,3-11,13H2,1-2H3,(H2,25,26,27);12-13,15,33H,3-11,14H2,1-2H3,(H2,25,26,27)/t18-;2*16-;15-/m1100/s1
InChIKeyTUOQIRZERANINF-KBAAVZMPSA-N
XLogP9.47
TPSA458.96 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001994.58
LogP ≤ 59.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Analyze (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (CID 160990641) is (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is C[C@@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)nc23)CC1.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@@H](C)O)CC3)csc12.Cc1nc(N)ncc1-c1nc(N2CCCCC2)nc2c(CN3CCN(C(=O)[C@H](C)O)CC3)csc12.Cc1sc2c(-c3cnc(N)nc3)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)[C@H](C)O)CC1.
What is the InChIKey of (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is TUOQIRZERANINF-KBAAVZMPSA-N. The full InChI is InChI=1S/C27H32N6O2S.3C24H32N8O2S/c1-18(34)26(35)32-12-10-31(11-13-32)16-20-17-36-25-23(20)29-27(33-8-3-2-4-9-33)30-24(25)21-7-5-6-19-14-28-15-22(19)21;2*1-15-18(12-26-23(25)27-15)20-21-19(28-24(29-20)32-6-4-3-5-7-32)17(14-35-21)13-30-8-10-31(11-9-30)22(34)16(2)33;1-15(33)22(34)31-10-8-30(9-11-31)14-18-16(2)35-21-19(17-12-26-23(25)27-13-17)28-24(29-20(18)21)32-6-4-3-5-7-32/h5-7,15,17-18,34H,2-4,8-14,16H2,1H3;2*12,14,16,33H,3-11,13H2,1-2H3,(H2,25,26,27);12-13,15,33H,3-11,14H2,1-2H3,(H2,25,26,27)/t18-;2*16-;15-/m1100/s1.
What are the key properties of (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
(2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 1994.58 g/mol, XLogP of 9.47, 20 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2S)-1-[4-[[4-(2-aminopyrimidin-5-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160990641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).