1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

C21H21ClFN7O — CID 59353943

IUPAC1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)CC1
InChIInChI=1S/C21H21ClFN7O/c1-24-20(31)13-4-6-30(7-5-13)19-16(14-9-25-12-26-10-14)11-27-21(29-19)28-15-2-3-18(23)17(22)8-15/h2-3,8-13H,4-7H2,1H3,(H,24,31)(H,27,28,29)
InChIKeyPRUVFKMBRXDILU-UHFFFAOYSA-N
MW441.90 g/mol
LogP3.43
Rot. Bonds5

About 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 59353943) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID59353943
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC Name1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)CC1
InChIInChI=1S/C21H21ClFN7O/c1-24-20(31)13-4-6-30(7-5-13)19-16(14-9-25-12-26-10-14)11-27-21(29-19)28-15-2-3-18(23)17(22)8-15/h2-3,8-13H,4-7H2,1H3,(H,24,31)(H,27,28,29)
InChIKeyPRUVFKMBRXDILU-UHFFFAOYSA-N
XLogP3.43
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol
CID 59354474
[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
CID 59354561
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
N-(3-chloro-4-fluorophenyl)-4-methylsulfinyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 143967072
[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 59353531
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
[[5-[2-(3-chloro-4-fluoroanilino)-4-(4-methylsulfanylpiperazin-1-yl)pyrimidin-5-yl]-3-pyridinyl]-ethoxymethylidene]tungsten
CID 143967139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 59353943) is 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)CC1.
What is the InChIKey of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is PRUVFKMBRXDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-24-20(31)13-4-6-30(7-5-13)19-16(14-9-25-12-26-10-14)11-27-21(29-19)28-15-2-3-18(23)17(22)8-15/h2-3,8-13H,4-7H2,1H3,(H,24,31)(H,27,28,29).
What are the key properties of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 441.90 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 59353943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).