(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H30N6OS — CID 158476968

IUPAC(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)N(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2
InChIInChI=1S/C25H30N6OS/c1-14(2)31(5)20-9-17-12-26-11-16(17)8-19(20)29-23-22-18-7-6-15(25(32)30(3)4)10-21(18)33-24(22)28-13-27-23/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,27,28,29)/t15-/m0/s1
InChIKeyHRYMBEUNBGKFMF-HNNXBMFYSA-N
MW462.62 g/mol
LogP4.41
Rot. Bonds5

About (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 158476968) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID158476968
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)N(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2
InChIInChI=1S/C25H30N6OS/c1-14(2)31(5)20-9-17-12-26-11-16(17)8-19(20)29-23-22-18-7-6-15(25(32)30(3)4)10-21(18)33-24(22)28-13-27-23/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,27,28,29)/t15-/m0/s1
InChIKeyHRYMBEUNBGKFMF-HNNXBMFYSA-N
XLogP4.41
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(7S)-4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[[6-[2-(dimethylamino)ethyl-methylamino]-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159751306
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
(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158905325
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
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
N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158611782
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
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
4-[[6-(2-azidoethoxy)-1H-isoindol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 161107035
(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
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753

Frequently Asked Questions

What is the IUPAC name of (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 158476968) is (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)N(C)c1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)C)C4)C=NC2.
What is the InChIKey of (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is HRYMBEUNBGKFMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-14(2)31(5)20-9-17-12-26-11-16(17)8-19(20)29-23-22-18-7-6-15(25(32)30(3)4)10-21(18)33-24(22)28-13-27-23/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).