1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one

C23H22N6O2S — CID 121414552

IUPAC1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one
SMILESO=C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C23H22N6O2S/c30-17-5-8-28(9-6-17)23(31)14-1-2-18-19(11-14)32-22-20(18)21(24-13-25-22)27-15-4-10-29-16(12-15)3-7-26-29/h3-4,7,10,12-14H,1-2,5-6,8-9,11H2,(H,24,25,27)/t14-/m0/s1
InChIKeyJKGSLUOPUNBGQM-AWEZNQCLSA-N
MW446.54 g/mol
LogP3.38
Rot. Bonds3

About 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one

1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one (PubChem CID 121414552) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one
PubChem CID121414552
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one
SMILESO=C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C23H22N6O2S/c30-17-5-8-28(9-6-17)23(31)14-1-2-18-19(11-14)32-22-20(18)21(24-13-25-22)27-15-4-10-29-16(12-15)3-7-26-29/h3-4,7,10,12-14H,1-2,5-6,8-9,11H2,(H,24,25,27)/t14-/m0/s1
InChIKeyJKGSLUOPUNBGQM-AWEZNQCLSA-N
XLogP3.38
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one?
The IUPAC name of 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one (CID 121414552) is 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one.
What is the SMILES notation for 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one?
The canonical SMILES for 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one is O=C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1.
What is the InChIKey of 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one?
The InChIKey is JKGSLUOPUNBGQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-17-5-8-28(9-6-17)23(31)14-1-2-18-19(11-14)32-22-20(18)21(24-13-25-22)27-15-4-10-29-16(12-15)3-7-26-29/h3-4,7,10,12-14H,1-2,5-6,8-9,11H2,(H,24,25,27)/t14-/m0/s1.
What are the key properties of 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one?
1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one has a molecular weight of 446.54 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperidin-4-one is sourced from PubChem (CID 121414552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).