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

C24H20FN7O2S — CID 134598861

IUPAC(7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)cc1)C3
InChIInChI=1S/C24H20FN7O2S/c1-34-17-11-32-19(8-9-28-32)30-21(17)31-22-20-16-7-2-13(10-18(16)35-24(20)27-12-26-22)23(33)29-15-5-3-14(25)4-6-15/h3-6,8-9,11-13H,2,7,10H2,1H3,(H,29,33)(H,26,27,30,31)/t13-/m0/s1
InChIKeyIPGWCOZSAGQKNL-ZDUSSCGKSA-N
MW489.54 g/mol
LogP4.37
Rot. Bonds5

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

(7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 134598861) has the molecular formula C24H20FN7O2S and a molecular weight of 489.54 g/mol. Its IUPAC name is (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID134598861
Molecular FormulaC24H20FN7O2S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Name(7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)cc1)C3
InChIInChI=1S/C24H20FN7O2S/c1-34-17-11-32-19(8-9-28-32)30-21(17)31-22-20-16-7-2-13(10-18(16)35-24(20)27-12-26-22)23(33)29-15-5-3-14(25)4-6-15/h3-6,8-9,11-13H,2,7,10H2,1H3,(H,29,33)(H,26,27,30,31)/t13-/m0/s1
InChIKeyIPGWCOZSAGQKNL-ZDUSSCGKSA-N
XLogP4.37
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 134598861) is (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)Nc1ccc(F)cc1)C3.
What is the InChIKey of (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IPGWCOZSAGQKNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20FN7O2S/c1-34-17-11-32-19(8-9-28-32)30-21(17)31-22-20-16-7-2-13(10-18(16)35-24(20)27-12-26-22)23(33)29-15-5-3-14(25)4-6-15/h3-6,8-9,11-13H,2,7,10H2,1H3,(H,29,33)(H,26,27,30,31)/t13-/m0/s1.
What are the key properties of (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-fluorophenyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 134598861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).