(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C24H33N5O2S — CID 70267169

IUPAC(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(C3CNc4ccccc43)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C24H33N5O2S/c1-15(2)21(14-30)26-23-22-20(9-12-32(22)31)27-24(28-23)29-10-7-16(8-11-29)18-13-25-19-6-4-3-5-17(18)19/h3-6,15-16,18,21,25,30H,7-14H2,1-2H3,(H,26,27,28)/t18?,21-,32?/m0/s1
InChIKeyHOBCJFAZBVQLAT-PWAWKXLASA-N
MW455.63 g/mol
LogP2.99
Rot. Bonds6

About (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 70267169) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID70267169
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(C3CNc4ccccc43)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C24H33N5O2S/c1-15(2)21(14-30)26-23-22-20(9-12-32(22)31)27-24(28-23)29-10-7-16(8-11-29)18-13-25-19-6-4-3-5-17(18)19/h3-6,15-16,18,21,25,30H,7-14H2,1-2H3,(H,26,27,28)/t18?,21-,32?/m0/s1
InChIKeyHOBCJFAZBVQLAT-PWAWKXLASA-N
XLogP2.99
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 70267169) is (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N2CCC(C3CNc4ccccc43)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is HOBCJFAZBVQLAT-PWAWKXLASA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-15(2)21(14-30)26-23-22-20(9-12-32(22)31)27-24(28-23)29-10-7-16(8-11-29)18-13-25-19-6-4-3-5-17(18)19/h3-6,15-16,18,21,25,30H,7-14H2,1-2H3,(H,26,27,28)/t18?,21-,32?/m0/s1.
What are the key properties of (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 455.63 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(2,3-dihydro-1H-indol-3-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 70267169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).