[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C25H22BrFN6O2 — CID 69038433

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCN1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H22BrFN6O2/c26-21-6-2-1-5-19(21)20-12-15-13-29-24(31-17-9-7-16(27)8-10-17)33-22(15)32-23(20)35-25(34)30-14-18-4-3-11-28-18/h1-2,5-10,12-13,18,28H,3-4,11,14H2,(H,30,34)(H,29,31,32,33)/t18-/m0/s1
InChIKeyKKZAMQTYAVAFKQ-SFHVURJKSA-N
MW537.39 g/mol
LogP5.18
Rot. Bonds6

About [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 69038433) has the molecular formula C25H22BrFN6O2 and a molecular weight of 537.39 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID69038433
Molecular FormulaC25H22BrFN6O2
Molecular Weight537.39 g/mol
Exact Mass536.10
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CCCN1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H22BrFN6O2/c26-21-6-2-1-5-19(21)20-12-15-13-29-24(31-17-9-7-16(27)8-10-17)33-22(15)32-23(20)35-25(34)30-14-18-4-3-11-28-18/h1-2,5-10,12-13,18,28H,3-4,11,14H2,(H,30,34)(H,29,31,32,33)/t18-/m0/s1
InChIKeyKKZAMQTYAVAFKQ-SFHVURJKSA-N
XLogP5.18
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.39
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-((6-Bromopyrido[2,3-d]pyrimidin-4-yl)oxy)phenyl)-3-cyclopentylurea
CID 155775429
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate
CID 69032783
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate
CID 69032844
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-sulfamoylethyl)carbamate
CID 69033200
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)propyl]carbamate
CID 69033202
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 69033206
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-acetamidoethyl)carbamate
CID 69033678
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate
CID 69033697
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(4-carbamoyl-1H-pyrazol-5-yl)carbamate
CID 69033838
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 69033843
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(2-methylsulfinylethyl)carbamate
CID 69033877
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 69033922

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 69038433) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is O=C(NC[C@@H]1CCCN1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.
What is the InChIKey of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KKZAMQTYAVAFKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22BrFN6O2/c26-21-6-2-1-5-19(21)20-12-15-13-29-24(31-17-9-7-16(27)8-10-17)33-22(15)32-23(20)35-25(34)30-14-18-4-3-11-28-18/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)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 537.39 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 69038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).