2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

C31H34FN9O2 — CID 46918314

IUPAC2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESNc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)cc2F)cn1
InChIInChI=1S/C31H34FN9O2/c32-25-17-22(10-11-26(25)39-31(43)37-19-21-9-12-27(33)35-18-21)28-36-20-24(29(40-28)38-23-7-3-1-4-8-23)30(42)34-13-16-41-14-5-2-6-15-41/h1,3-4,7-12,17-18,20H,2,5-6,13-16,19H2,(H2,33,35)(H,34,42)(H,36,38,40)(H2,37,39,43)
InChIKeyBNFRIMGGZAVCCO-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.54
Rot. Bonds10

About 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 46918314) has the molecular formula C31H34FN9O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID46918314
Molecular FormulaC31H34FN9O2
Molecular Weight583.67 g/mol
Exact Mass583.28
IUPAC Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESNc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)cc2F)cn1
InChIInChI=1S/C31H34FN9O2/c32-25-17-22(10-11-26(25)39-31(43)37-19-21-9-12-27(33)35-18-21)28-36-20-24(29(40-28)38-23-7-3-1-4-8-23)30(42)34-13-16-41-14-5-2-6-15-41/h1,3-4,7-12,17-18,20H,2,5-6,13-16,19H2,(H2,33,35)(H,34,42)(H,36,38,40)(H2,37,39,43)
InChIKeyBNFRIMGGZAVCCO-UHFFFAOYSA-N
XLogP4.54
TPSA150.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 90885856
4-(3,4-dimethoxyanilino)-2-phenyl-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 42882386
5-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]phenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(ethylamino)thiophene-2-carboxamide
CID 56944876
N-[3-[3-fluoro-4-(4-piperidin-1-ylbutylcarbamoylamino)phenyl]phenyl]acetamide
CID 143531645
4-[methyl-(1-methylpiperidin-4-yl)amino]-2-phenyl-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 42882414
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-anilino-N-methylpyridine-3-carboxamide
CID 46917678
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-4-piperidin-1-ylpyrimidine-5-carboxamide
CID 42673835
3-amino-N-phenyl-6-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]pyrazine-2-carboxamide;molecular hydrogen
CID 160987828
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 53078149
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (CID 46918314) is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is Nc1ccc(CNC(=O)Nc2ccc(-c3ncc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)cc2F)cn1.
What is the InChIKey of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is BNFRIMGGZAVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O2/c32-25-17-22(10-11-26(25)39-31(43)37-19-21-9-12-27(33)35-18-21)28-36-20-24(29(40-28)38-23-7-3-1-4-8-23)30(42)34-13-16-41-14-5-2-6-15-41/h1,3-4,7-12,17-18,20H,2,5-6,13-16,19H2,(H2,33,35)(H,34,42)(H,36,38,40)(H2,37,39,43).
What are the key properties of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.54, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 46918314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).