6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide

C25H22BrFN6O — CID 11249425

IUPAC6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H22BrFN6O/c26-21-6-2-1-5-19(21)20-12-15-13-29-25(31-17-9-7-16(27)8-10-17)33-23(15)32-22(20)24(34)30-18-4-3-11-28-14-18/h1-2,5-10,12-13,18,28H,3-4,11,14H2,(H,30,34)(H,29,31,32,33)/t18-/m0/s1
InChIKeyDOLKDKWUIOAUOD-SFHVURJKSA-N
MW521.39 g/mol
LogP4.82
Rot. Bonds5

About 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide

6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11249425) has the molecular formula C25H22BrFN6O and a molecular weight of 521.39 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID11249425
Molecular FormulaC25H22BrFN6O
Molecular Weight521.39 g/mol
Exact Mass520.10
IUPAC Name6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H22BrFN6O/c26-21-6-2-1-5-19(21)20-12-15-13-29-25(31-17-9-7-16(27)8-10-17)33-23(15)32-22(20)24(34)30-18-4-3-11-28-14-18/h1-2,5-10,12-13,18,28H,3-4,11,14H2,(H,30,34)(H,29,31,32,33)/t18-/m0/s1
InChIKeyDOLKDKWUIOAUOD-SFHVURJKSA-N
XLogP4.82
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide (CID 11249425) is 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide is O=C(N[C@H]1CCCNC1)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is DOLKDKWUIOAUOD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22BrFN6O/c26-21-6-2-1-5-19(21)20-12-15-13-29-25(31-17-9-7-16(27)8-10-17)33-23(15)32-22(20)24(34)30-18-4-3-11-28-14-18/h1-2,5-10,12-13,18,28H,3-4,11,14H2,(H,30,34)(H,29,31,32,33)/t18-/m0/s1.
What are the key properties of 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide?
6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 521.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-(4-fluoroanilino)-N-[(3S)-piperidin-3-yl]pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11249425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).