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

C23H19BrFN5O3 — CID 69034327

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate
SMILESO=C(NCCCO)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H19BrFN5O3/c24-19-5-2-1-4-17(19)18-12-14-13-27-22(28-16-8-6-15(25)7-9-16)30-20(14)29-21(18)33-23(32)26-10-3-11-31/h1-2,4-9,12-13,31H,3,10-11H2,(H,26,32)(H,27,28,29,30)
InChIKeyNNWCTNNBGUAWCO-UHFFFAOYSA-N
MW512.34 g/mol
LogP4.81
Rot. Bonds7

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate (PubChem CID 69034327) has the molecular formula C23H19BrFN5O3 and a molecular weight of 512.34 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate
PubChem CID69034327
Molecular FormulaC23H19BrFN5O3
Molecular Weight512.34 g/mol
Exact Mass511.07
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate
SMILESO=C(NCCCO)Oc1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C23H19BrFN5O3/c24-19-5-2-1-4-17(19)18-12-14-13-27-22(28-16-8-6-15(25)7-9-16)30-20(14)29-21(18)33-23(32)26-10-3-11-31/h1-2,4-9,12-13,31H,3,10-11H2,(H,26,32)(H,27,28,29,30)
InChIKeyNNWCTNNBGUAWCO-UHFFFAOYSA-N
XLogP4.81
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 54.81
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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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 69033697
CID 69033697
CID 69033843
CID 69033843
CID 69033877
CID 69033877
CID 69033922
CID 69033922
CID 69033925
CID 69033925
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-hydroxypropyl)carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate (CID 69034327) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate is O=C(NCCCO)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-hydroxypropyl)carbamate?
The InChIKey is NNWCTNNBGUAWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O3/c24-19-5-2-1-4-17(19)18-12-14-13-27-22(28-16-8-6-15(25)7-9-16)30-20(14)29-21(18)33-23(32)26-10-3-11-31/h1-2,4-9,12-13,31H,3,10-11H2,(H,26,32)(H,27,28,29,30).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-(3-hydroxypropyl)carbamate has a molecular weight of 512.34 g/mol, XLogP of 4.81, 7 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-hydroxypropyl)carbamate is sourced from PubChem (CID 69034327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).