(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H22N6O2S — CID 144675956

IUPAC(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCNC(=O)[C@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C21H22N6O2S/c1-21(20(28)22-2)5-4-12-16(8-21)30-19-17(12)18(23-10-24-19)26-14-6-11-9-25-27-13(11)7-15(14)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26)/t21-/m1/s1
InChIKeyOGHKLKGQRZGDPC-OAQYLSRUSA-N
MW422.51 g/mol
LogP3.56
Rot. Bonds4

About (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 144675956) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID144675956
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCNC(=O)[C@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C21H22N6O2S/c1-21(20(28)22-2)5-4-12-16(8-21)30-19-17(12)18(23-10-24-19)26-14-6-11-9-25-27-13(11)7-15(14)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26)/t21-/m1/s1
InChIKeyOGHKLKGQRZGDPC-OAQYLSRUSA-N
XLogP3.56
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 90317290
(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 144675944
7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 140720750
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
CID 121408479
[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096380
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-ethyl-N-methylcarbamate
CID 121408438
3-[(6-methoxy-1H-indazol-5-yl)amino]-N-[2-[(6-methoxy-1H-indazol-5-yl)amino]ethyl]-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 118553285
(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095987
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095902

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 144675956) is (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CNC(=O)[C@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1.
What is the InChIKey of (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is OGHKLKGQRZGDPC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-21(20(28)22-2)5-4-12-16(8-21)30-19-17(12)18(23-10-24-19)26-14-6-11-9-25-27-13(11)7-15(14)29-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,28)(H,25,27)(H,23,24,26)/t21-/m1/s1.
What are the key properties of (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 144675956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).