(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C20H19ClN6OS — CID 121414384

IUPAC(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C20H19ClN6OS/c1-26(2)20(28)11-3-4-13-16(7-11)29-19-17(13)18(22-10-23-19)25-15-8-12-5-6-24-27(12)9-14(15)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,25)/t11-/m0/s1
InChIKeyZKRNWQNSUFKJPQ-NSHDSACASA-N
MW426.93 g/mol
LogP3.93
Rot. Bonds3

About (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414384) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414384
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C20H19ClN6OS/c1-26(2)20(28)11-3-4-13-16(7-11)29-19-17(13)18(22-10-23-19)25-15-8-12-5-6-24-27(12)9-14(15)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,25)/t11-/m0/s1
InChIKeyZKRNWQNSUFKJPQ-NSHDSACASA-N
XLogP3.93
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-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)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414384) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.
What is the InChIKey of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is ZKRNWQNSUFKJPQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClN6OS/c1-26(2)20(28)11-3-4-13-16(7-11)29-19-17(13)18(22-10-23-19)25-15-8-12-5-6-24-27(12)9-14(15)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,25)/t11-/m0/s1.
What are the key properties of (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).