[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate

C27H26BrFN6O2 — CID 69037124

About [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate (PubChem CID 69037124) has the molecular formula C27H26BrFN6O2 and a molecular weight of 565.45 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
• PubChem CID: 69037124
• Molecular Formula: C27H26BrFN6O2
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.13
• IUPAC Name: [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
• SMILES: CN1CCCC1CCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
• InChI: InChI=1S/C27H26BrFN6O2/c1-35-14-4-5-20(35)12-13-30-27(36)37-25-22(21-6-2-3-7-23(21)28)15-17-16-31-26(34-24(17)33-25)32-19-10-8-18(29)9-11-19/h2-3,6-11,15-16,20H,4-5,12-14H2,1H3,(H,30,36)(H,31,32,33,34)
• InChIKey: ATQONOBZJMDCGH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?

The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate (CID 69037124) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate.

What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?

The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate is CN1CCCC1CCNC(=O)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-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?

The InChIKey is ATQONOBZJMDCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O2/c1-35-14-4-5-20(35)12-13-30-27(36)37-25-22(21-6-2-3-7-23(21)28)15-17-16-31-26(34-24(17)33-25)32-19-10-8-18(29)9-11-19/h2-3,6-11,15-16,20H,4-5,12-14H2,1H3,(H,30,36)(H,31,32,33,34).

What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate has a molecular weight of 565.45 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 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-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 69037124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).