4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C21H15BrClN7O2S — CID 72943868

IUPAC4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)c(Cl)ccc32)n1
InChIInChI=1S/C21H15BrClN7O2S/c1-32-14-4-2-3-10(27-14)7-30-13-6-5-12(23)17(15(13)19(22)29-30)28-21(31)11-8-33-18-16(11)25-9-26-20(18)24/h2-6,8-9H,7H2,1H3,(H,28,31)(H2,24,25,26)
InChIKeyMMNXINIHCBKHBI-UHFFFAOYSA-N
MW544.82 g/mol
LogP4.74
Rot. Bonds5

About 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72943868) has the molecular formula C21H15BrClN7O2S and a molecular weight of 544.82 g/mol. Its IUPAC name is 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72943868
Molecular FormulaC21H15BrClN7O2S
Molecular Weight544.82 g/mol
Exact Mass542.99
IUPAC Name4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)c(Cl)ccc32)n1
InChIInChI=1S/C21H15BrClN7O2S/c1-32-14-4-2-3-10(27-14)7-30-13-6-5-12(23)17(15(13)19(22)29-30)28-21(31)11-8-33-18-16(11)25-9-26-20(18)24/h2-6,8-9H,7H2,1H3,(H,28,31)(H2,24,25,26)
InChIKeyMMNXINIHCBKHBI-UHFFFAOYSA-N
XLogP4.74
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282
4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 159454922
4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 146970871
4-bromo-1-[(6-methoxy-2-pyridinyl)methyl]pyrazol-5-amine
CID 103347748
4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72944529
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052614
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
2,6-dichloro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 65468810
N-[(6-methoxy-2-pyridinyl)methyl]-5,7-dimethyl-4-oxothieno[3,2-c]pyridine-3-carboxamide
CID 155351911
2-chloro-5-[(6-methoxy-2-pyridinyl)methylamino]-N-methylbenzamide
CID 103347678
ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
CID 89252826

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72943868) is 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)c(Cl)ccc32)n1.
What is the InChIKey of 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MMNXINIHCBKHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN7O2S/c1-32-14-4-2-3-10(27-14)7-30-13-6-5-12(23)17(15(13)19(22)29-30)28-21(31)11-8-33-18-16(11)25-9-26-20(18)24/h2-6,8-9H,7H2,1H3,(H,28,31)(H2,24,25,26).
What are the key properties of 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 544.82 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-bromo-5-chloro-1-[(6-methoxy-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72943868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).