(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one

C25H29N7O3S — CID 71811704

IUPAC(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-15-36-23-21(17)27-25(32-9-11-35-12-10-32)28-22(23)18-3-2-4-20-19(18)13-26-29-20/h2-4,13,15-16,33H,5-12,14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyKWUANXOIRNNSED-INIZCTEOSA-N
MW507.62 g/mol
LogP2.10
Rot. Bonds5

About (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one

(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 71811704) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID71811704
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-15-36-23-21(17)27-25(32-9-11-35-12-10-32)28-22(23)18-3-2-4-20-19(18)13-26-29-20/h2-4,13,15-16,33H,5-12,14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyKWUANXOIRNNSED-INIZCTEOSA-N
XLogP2.10
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
CID 123710328
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 118346946
tert-butyl 4-[[4-(2-methyl-1-benzofuran-3-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
CID 122427930
(2S)-1-[4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-4-methylpyrimidin-2-amine;tert-butyl 4-[[4-(2-amino-4-methylpyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;ethane;(2S)-2-hydroxypropanoic acid;4-methyl-5-[2-morpholin-4-yl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;oxolan-2-ol
CID 159437581
(2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 69093503
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
CID 58441401
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
CID 67054510
2-amino-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 24996702
tert-butyl 4-[[4-(5-amino-6-methoxy-3-pyridinyl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
CID 122468917
4-[4-(1H-indazol-4-yl)-6-[4-methyl-5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]morpholine
CID 172750261
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-thiophen-2-ylhex-5-ene-1,4-dione
CID 67054488
N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide
CID 58441706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one (CID 71811704) is (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is C[C@H](O)C(=O)N1CCN(Cc2csc3c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is KWUANXOIRNNSED-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16(33)24(34)31-7-5-30(6-8-31)14-17-15-36-23-21(17)27-25(32-9-11-35-12-10-32)28-22(23)18-3-2-4-20-19(18)13-26-29-20/h2-4,13,15-16,33H,5-12,14H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 507.62 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).