N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide

C30H29FN8O3 — CID 178100499

IUPACN-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide
SMILESO=CCC1CCN(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(NC(=O)c5ccccn5)cc4)n3)cc2)CC1
InChIInChI=1S/C30H29FN8O3/c31-25-19-33-30(36-24-6-4-21(5-7-24)28(41)38-39-16-12-20(13-17-39)14-18-40)37-27(25)34-22-8-10-23(11-9-22)35-29(42)26-3-1-2-15-32-26/h1-11,15,18-20H,12-14,16-17H2,(H,35,42)(H,38,41)(H2,33,34,36,37)
InChIKeyNBUUFNKFZHJUCD-UHFFFAOYSA-N
MW568.61 g/mol
LogP4.70
Rot. Bonds10

About N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide

N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 178100499) has the molecular formula C30H29FN8O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide
PubChem CID178100499
Molecular FormulaC30H29FN8O3
Molecular Weight568.61 g/mol
Exact Mass568.23
IUPAC NameN-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide
SMILESO=CCC1CCN(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(NC(=O)c5ccccn5)cc4)n3)cc2)CC1
InChIInChI=1S/C30H29FN8O3/c31-25-19-33-30(36-24-6-4-21(5-7-24)28(41)38-39-16-12-20(13-17-39)14-18-40)37-27(25)34-22-8-10-23(11-9-22)35-29(42)26-3-1-2-15-32-26/h1-11,15,18-20H,12-14,16-17H2,(H,35,42)(H,38,41)(H2,33,34,36,37)
InChIKeyNBUUFNKFZHJUCD-UHFFFAOYSA-N
XLogP4.70
TPSA141.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-[4-[[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
CID 178100488
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
N-[3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]pyrazine-2-carboxamide
CID 127035030
N-[4-[[2-[4-[[4-[2-[4-[5-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluorobenzamide
CID 178100383
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 59174492
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
4-[[2-[(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]-N-pyridin-2-ylbenzamide
CID 59868880
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
4-(pyridine-2-carbonylamino)benzoic acid
CID 16770258
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 2571943
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]benzoyl]phenyl]pyridine-2-carboxamide
CID 67112599

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide (CID 178100499) is N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide is O=CCC1CCN(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(NC(=O)c5ccccn5)cc4)n3)cc2)CC1.
What is the InChIKey of N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide?
The InChIKey is NBUUFNKFZHJUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3/c31-25-19-33-30(36-24-6-4-21(5-7-24)28(41)38-39-16-12-20(13-17-39)14-18-40)37-27(25)34-22-8-10-23(11-9-22)35-29(42)26-3-1-2-15-32-26/h1-11,15,18-20H,12-14,16-17H2,(H,35,42)(H,38,41)(H2,33,34,36,37).
What are the key properties of N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide?
N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[4-[[4-(2-oxoethyl)piperidin-1-yl]carbamoyl]anilino]pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 178100499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).