(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C22H24N6OS — CID 121414405

IUPAC(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C22H24N6OS/c1-13(2)27(3)22(29)14-4-5-17-18(10-14)30-21-19(17)20(23-12-24-21)26-15-7-9-28-16(11-15)6-8-25-28/h6-9,11-14H,4-5,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyWZSHRPNQJJAYKA-AWEZNQCLSA-N
MW420.54 g/mol
LogP4.05
Rot. Bonds4

About (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414405) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414405
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C22H24N6OS/c1-13(2)27(3)22(29)14-4-5-17-18(10-14)30-21-19(17)20(23-12-24-21)26-15-7-9-28-16(11-15)6-8-25-28/h6-9,11-14H,4-5,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyWZSHRPNQJJAYKA-AWEZNQCLSA-N
XLogP4.05
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414405) is (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is WZSHRPNQJJAYKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13(2)27(3)22(29)14-4-5-17-18(10-14)30-21-19(17)20(23-12-24-21)26-15-7-9-28-16(11-15)6-8-25-28/h6-9,11-14H,4-5,10H2,1-3H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-methyl-N-propan-2-yl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).