[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C25H29N7O2S — CID 145309234

IUPAC[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1c(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CCN(C)[C@@H](C)C2)C4)ccn2nccc12
InChIInChI=1S/C25H29N7O2S/c1-15-13-31(11-10-30(15)2)25(33)16-4-5-17-20(12-16)35-24-21(17)23(26-14-27-24)29-18-7-9-32-19(6-8-28-32)22(18)34-3/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyQAIHQFSISYIDCU-HOTGVXAUSA-N
MW491.62 g/mol
LogP3.36
Rot. Bonds4

About [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 145309234) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID145309234
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1c(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CCN(C)[C@@H](C)C2)C4)ccn2nccc12
InChIInChI=1S/C25H29N7O2S/c1-15-13-31(11-10-30(15)2)25(33)16-4-5-17-20(12-16)35-24-21(17)23(26-14-27-24)29-18-7-9-32-19(6-8-28-32)22(18)34-3/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyQAIHQFSISYIDCU-HOTGVXAUSA-N
XLogP3.36
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 145309234) is [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1c(Nc2ncnc3sc4c(c23)CC[C@H](C(=O)N2CCN(C)[C@@H](C)C2)C4)ccn2nccc12.
What is the InChIKey of [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is QAIHQFSISYIDCU-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-13-31(11-10-30(15)2)25(33)16-4-5-17-20(12-16)35-24-21(17)23(26-14-27-24)29-18-7-9-32-19(6-8-28-32)22(18)34-3/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1.
What are the key properties of [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 491.62 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dimethylpiperazin-1-yl]-[(7S)-4-[(4-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 145309234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).