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

C27H26BrFN6O3 — CID 69033697

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C27H26BrFN6O3/c28-23-5-2-1-4-21(23)22-16-18-17-31-26(32-20-8-6-19(29)7-9-20)34-24(18)33-25(22)38-27(36)30-10-3-11-35-12-14-37-15-13-35/h1-2,4-9,16-17H,3,10-15H2,(H,30,36)(H,31,32,33,34)
InChIKeyMAYQHOLDXWVVAP-UHFFFAOYSA-N
MW581.45 g/mol
LogP5.15
Rot. Bonds8

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 69033697) has the molecular formula C27H26BrFN6O3 and a molecular weight of 581.45 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID69033697
Molecular FormulaC27H26BrFN6O3
Molecular Weight581.45 g/mol
Exact Mass580.12
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate
SMILESO=C(NCCCN1CCOCC1)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C27H26BrFN6O3/c28-23-5-2-1-4-21(23)22-16-18-17-31-26(32-20-8-6-19(29)7-9-20)34-24(18)33-25(22)38-27(36)30-10-3-11-35-12-14-37-15-13-35/h1-2,4-9,16-17H,3,10-15H2,(H,30,36)(H,31,32,33,34)
InChIKeyMAYQHOLDXWVVAP-UHFFFAOYSA-N
XLogP5.15
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 69032783
CID 69032783
CID 69032844
CID 69032844
CID 69033200
CID 69033200
CID 69033202
CID 69033202
CID 69033206
CID 69033206
CID 69033678
CID 69033678
CID 69033843
CID 69033843
CID 69033877
CID 69033877
CID 69033922
CID 69033922
CID 69033925
CID 69033925
CID 69034327
CID 69034327
CID 69034397
CID 69034397

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate (CID 69033697) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate is O=C(NCCCN1CCOCC1)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-morpholin-4-ylpropyl)carbamate?
The InChIKey is MAYQHOLDXWVVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN6O3/c28-23-5-2-1-4-21(23)22-16-18-17-31-26(32-20-8-6-19(29)7-9-20)34-24(18)33-25(22)38-27(36)30-10-3-11-35-12-14-37-15-13-35/h1-2,4-9,16-17H,3,10-15H2,(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-(3-morpholin-4-ylpropyl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 581.45 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 69033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).