N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C31H34FN9O2 — CID 139413849

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(c(-c4cnn(C)c4)nn3C)c2N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C31H34FN9O2/c1-38(2)20-12-15-41(16-13-20)29-22(9-10-24-27(29)28(37-40(24)4)19-17-34-39(3)18-19)36-31(42)23-11-14-33-30(35-23)26-21(32)7-6-8-25(26)43-5/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,36,42)
InChIKeyIBNUNQGWXHGRGC-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.36
Rot. Bonds7

About N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413849) has the molecular formula C31H34FN9O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413849
Molecular FormulaC31H34FN9O2
Molecular Weight583.67 g/mol
Exact Mass583.28
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(c(-c4cnn(C)c4)nn3C)c2N2CCC(N(C)C)CC2)n1
InChIInChI=1S/C31H34FN9O2/c1-38(2)20-12-15-41(16-13-20)29-22(9-10-24-27(29)28(37-40(24)4)19-17-34-39(3)18-19)36-31(42)23-11-14-33-30(35-23)26-21(32)7-6-8-25(26)43-5/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,36,42)
InChIKeyIBNUNQGWXHGRGC-UHFFFAOYSA-N
XLogP4.36
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413849) is N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(c(-c4cnn(C)c4)nn3C)c2N2CCC(N(C)C)CC2)n1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is IBNUNQGWXHGRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O2/c1-38(2)20-12-15-41(16-13-20)29-22(9-10-24-27(29)28(37-40(24)4)19-17-34-39(3)18-19)36-31(42)23-11-14-33-30(35-23)26-21(32)7-6-8-25(26)43-5/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,36,42).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).