(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C31H41N7O2S — CID 162146817

IUPAC(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CCOC)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCC(N(C)C)CC4)CN=C5)c23)C1
InChIInChI=1S/C31H41N7O2S/c1-5-37(12-13-40-4)31(39)20-6-7-24-27(16-20)41-30-28(24)29(33-19-34-30)35-25-14-21-17-32-18-22(21)15-26(25)38-10-8-23(9-11-38)36(2)3/h14-15,17,19-20,23H,5-13,16,18H2,1-4H3,(H,33,34,35)/t20-/m0/s1
InChIKeyMWVUEPRYDQNPQJ-FQEVSTJZSA-N
MW575.78 g/mol
LogP4.50
Rot. Bonds9

About (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 162146817) has the molecular formula C31H41N7O2S and a molecular weight of 575.78 g/mol. Its IUPAC name is (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID162146817
Molecular FormulaC31H41N7O2S
Molecular Weight575.78 g/mol
Exact Mass575.30
IUPAC Name(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCCN(CCOC)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCC(N(C)C)CC4)CN=C5)c23)C1
InChIInChI=1S/C31H41N7O2S/c1-5-37(12-13-40-4)31(39)20-6-7-24-27(16-20)41-30-28(24)29(33-19-34-30)35-25-14-21-17-32-18-22(21)15-26(25)38-10-8-23(9-11-38)36(2)3/h14-15,17,19-20,23H,5-13,16,18H2,1-4H3,(H,33,34,35)/t20-/m0/s1
InChIKeyMWVUEPRYDQNPQJ-FQEVSTJZSA-N
XLogP4.50
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161270178
[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158454870
ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159331257
N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158791091
(7S)-4-chloro-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 160549764
4-[(6-ethoxy-1H-isoindol-5-yl)amino]-N-ethyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159989820
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
N-(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 157054248
N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 157455123
(7S)-N-(2,2-dimethylpropyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158103395
4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159294289
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 158053533

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 162146817) is (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCN(CCOC)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cc4N4CCC(N(C)C)CC4)CN=C5)c23)C1.
What is the InChIKey of (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is MWVUEPRYDQNPQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H41N7O2S/c1-5-37(12-13-40-4)31(39)20-6-7-24-27(16-20)41-30-28(24)29(33-19-34-30)35-25-14-21-17-32-18-22(21)15-26(25)38-10-8-23(9-11-38)36(2)3/h14-15,17,19-20,23H,5-13,16,18H2,1-4H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 575.78 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-N-ethyl-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 162146817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).