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

C29H38N8O2S — CID 121414472

IUPAC[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)CCN(C)C)CC1)C3
InChIInChI=1S/C29H38N8O2S/c1-34(2)13-14-35(3)20-8-11-36(12-9-20)29(38)19-5-6-22-25(15-19)40-28-26(22)27(30-18-31-28)33-23-16-21-7-10-32-37(21)17-24(23)39-4/h7,10,16-20H,5-6,8-9,11-15H2,1-4H3,(H,30,31,33)/t19-/m0/s1
InChIKeyFVCYTIPQPWVBDR-IBGZPJMESA-N
MW562.74 g/mol
LogP3.68
Rot. Bonds8

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

[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414472) has the molecular formula C29H38N8O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414472
Molecular FormulaC29H38N8O2S
Molecular Weight562.74 g/mol
Exact Mass562.28
IUPAC Name[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)CCN(C)C)CC1)C3
InChIInChI=1S/C29H38N8O2S/c1-34(2)13-14-35(3)20-8-11-36(12-9-20)29(38)19-5-6-22-25(15-19)40-28-26(22)27(30-18-31-28)33-23-16-21-7-10-32-37(21)17-24(23)39-4/h7,10,16-20H,5-6,8-9,11-15H2,1-4H3,(H,30,31,33)/t19-/m0/s1
InChIKeyFVCYTIPQPWVBDR-IBGZPJMESA-N
XLogP3.68
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414472) is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)CCN(C)C)CC1)C3.
What is the InChIKey of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 FVCYTIPQPWVBDR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38N8O2S/c1-34(2)13-14-35(3)20-8-11-36(12-9-20)29(38)19-5-6-22-25(15-19)40-28-26(22)27(30-18-31-28)33-23-16-21-7-10-32-37(21)17-24(23)39-4/h7,10,16-20H,5-6,8-9,11-15H2,1-4H3,(H,30,31,33)/t19-/m0/s1.
What are the key properties of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 562.74 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-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 121414472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).