(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H31N7O2S — CID 121414421

IUPAC(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCCN(C)C)C3
InChIInChI=1S/C25H31N7O2S/c1-30(2)10-5-11-31(3)25(33)16-6-7-18-21(12-16)35-24-22(18)23(26-15-27-24)29-19-13-17-8-9-28-32(17)14-20(19)34-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,26,27,29)/t16-/m0/s1
InChIKeyJIYAVBHVKKZTRD-INIZCTEOSA-N
MW493.64 g/mol
LogP3.61
Rot. Bonds8

About (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414421) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414421
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCCN(C)C)C3
InChIInChI=1S/C25H31N7O2S/c1-30(2)10-5-11-31(3)25(33)16-6-7-18-21(12-16)35-24-22(18)23(26-15-27-24)29-19-13-17-8-9-28-32(17)14-20(19)34-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,26,27,29)/t16-/m0/s1
InChIKeyJIYAVBHVKKZTRD-INIZCTEOSA-N
XLogP3.61
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414421) is (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCCN(C)C)C3.
What is the InChIKey of (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is JIYAVBHVKKZTRD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-30(2)10-5-11-31(3)25(33)16-6-7-18-21(12-16)35-24-22(18)23(26-15-27-24)29-19-13-17-8-9-28-32(17)14-20(19)34-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,26,27,29)/t16-/m0/s1.
What are the key properties of (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 493.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-(dimethylamino)propyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).