[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate

C24H22BrFN6O2 — CID 69032783

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate
SMILESCNCCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C24H22BrFN6O2/c1-27-11-4-12-28-24(33)34-22-19(18-5-2-3-6-20(18)25)13-15-14-29-23(32-21(15)31-22)30-17-9-7-16(26)8-10-17/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyDRFFAQXWFGZRJG-UHFFFAOYSA-N
MW525.38 g/mol
LogP5.03
Rot. Bonds8

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate (PubChem CID 69032783) has the molecular formula C24H22BrFN6O2 and a molecular weight of 525.38 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate
PubChem CID69032783
Molecular FormulaC24H22BrFN6O2
Molecular Weight525.38 g/mol
Exact Mass524.10
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate
SMILESCNCCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C24H22BrFN6O2/c1-27-11-4-12-28-24(33)34-22-19(18-5-2-3-6-20(18)25)13-15-14-29-23(32-21(15)31-22)30-17-9-7-16(26)8-10-17/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyDRFFAQXWFGZRJG-UHFFFAOYSA-N
XLogP5.03
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate (CID 69032783) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate is CNCCCNC(=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-[3-(methylamino)propyl]carbamate?
The InChIKey is DRFFAQXWFGZRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O2/c1-27-11-4-12-28-24(33)34-22-19(18-5-2-3-6-20(18)25)13-15-14-29-23(32-21(15)31-22)30-17-9-7-16(26)8-10-17/h2-3,5-10,13-14,27H,4,11-12H2,1H3,(H,28,33)(H,29,30,31,32).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(methylamino)propyl]carbamate has a molecular weight of 525.38 g/mol, XLogP of 5.03, 8 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-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 69032783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).