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

C25H24BrFN6O2 — CID 69032844

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate
SMILESCN(C)CCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H24BrFN6O2/c1-33(2)13-5-12-28-25(34)35-23-20(19-6-3-4-7-21(19)26)14-16-15-29-24(32-22(16)31-23)30-18-10-8-17(27)9-11-18/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,28,34)(H,29,30,31,32)
InChIKeyKTYHLSPWNIUXTF-UHFFFAOYSA-N
MW539.41 g/mol
LogP5.38
Rot. Bonds8

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate (PubChem CID 69032844) has the molecular formula C25H24BrFN6O2 and a molecular weight of 539.41 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate
PubChem CID69032844
Molecular FormulaC25H24BrFN6O2
Molecular Weight539.41 g/mol
Exact Mass538.11
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate
SMILESCN(C)CCCNC(=O)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C25H24BrFN6O2/c1-33(2)13-5-12-28-25(34)35-23-20(19-6-3-4-7-21(19)26)14-16-15-29-24(32-22(16)31-23)30-18-10-8-17(27)9-11-18/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,28,34)(H,29,30,31,32)
InChIKeyKTYHLSPWNIUXTF-UHFFFAOYSA-N
XLogP5.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 55.38
H-Bond Donors ≤ 52
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-(dimethylamino)propyl]carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate (CID 69032844) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate is CN(C)CCCNC(=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-(dimethylamino)propyl]carbamate?
The InChIKey is KTYHLSPWNIUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O2/c1-33(2)13-5-12-28-25(34)35-23-20(19-6-3-4-7-21(19)26)14-16-15-29-24(32-22(16)31-23)30-18-10-8-17(27)9-11-18/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,28,34)(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-(dimethylamino)propyl]carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 539.41 g/mol, XLogP of 5.38, 8 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-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 69032844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).