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

C28H36N8OS — CID 121414619

IUPAC[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)CCN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C28H36N8OS/c1-33(2)14-15-34(3)21-8-11-35(12-9-21)28(37)19-4-5-23-24(16-19)38-27-25(23)26(29-18-30-27)32-20-7-13-36-22(17-20)6-10-31-36/h6-7,10,13,17-19,21H,4-5,8-9,11-12,14-16H2,1-3H3,(H,29,30,32)/t19-/m0/s1
InChIKeyXJVYEWNWRRHFGB-IBGZPJMESA-N
MW532.72 g/mol
LogP3.67
Rot. Bonds7

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

[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414619) has the molecular formula C28H36N8OS and a molecular weight of 532.72 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414619
Molecular FormulaC28H36N8OS
Molecular Weight532.72 g/mol
Exact Mass532.27
IUPAC Name[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)CCN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C28H36N8OS/c1-33(2)14-15-34(3)21-8-11-35(12-9-21)28(37)19-4-5-23-24(16-19)38-27-25(23)26(29-18-30-27)32-20-7-13-36-22(17-20)6-10-31-36/h6-7,10,13,17-19,21H,4-5,8-9,11-12,14-16H2,1-3H3,(H,29,30,32)/t19-/m0/s1
InChIKeyXJVYEWNWRRHFGB-IBGZPJMESA-N
XLogP3.67
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414619) is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN(C)CCN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is XJVYEWNWRRHFGB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36N8OS/c1-33(2)14-15-34(3)21-8-11-35(12-9-21)28(37)19-4-5-23-24(16-19)38-27-25(23)26(29-18-30-27)32-20-7-13-36-22(17-20)6-10-31-36/h6-7,10,13,17-19,21H,4-5,8-9,11-12,14-16H2,1-3H3,(H,29,30,32)/t19-/m0/s1.
What are the key properties of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 532.72 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).