[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate

C26H27BrN6O3 — CID 69034386

IUPAC[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Br)c(OC(N)=O)nc3n2)cc1
InChIInChI=1S/C26H27BrN6O3/c1-3-33(4-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-21(20-7-5-6-8-22(20)27)24(36-25(28)34)31-23(17)32-26/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,28,34)(H,29,30,31,32)
InChIKeyGZNGPDFGSALRJD-UHFFFAOYSA-N
MW551.45 g/mol
LogP5.38
Rot. Bonds10

About [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate

[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate (PubChem CID 69034386) has the molecular formula C26H27BrN6O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate
PubChem CID69034386
Molecular FormulaC26H27BrN6O3
Molecular Weight551.45 g/mol
Exact Mass550.13
IUPAC Name[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Br)c(OC(N)=O)nc3n2)cc1
InChIInChI=1S/C26H27BrN6O3/c1-3-33(4-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-21(20-7-5-6-8-22(20)27)24(36-25(28)34)31-23(17)32-26/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,28,34)(H,29,30,31,32)
InChIKeyGZNGPDFGSALRJD-UHFFFAOYSA-N
XLogP5.38
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate (CID 69034386) is [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate is CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Br)c(OC(N)=O)nc3n2)cc1.
What is the InChIKey of [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate?
The InChIKey is GZNGPDFGSALRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O3/c1-3-33(4-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-21(20-7-5-6-8-22(20)27)24(36-25(28)34)31-23(17)32-26/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,28,34)(H,29,30,31,32).
What are the key properties of [6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate?
[6-(2-bromophenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate has a molecular weight of 551.45 g/mol, XLogP of 5.38, 10 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-[2-(diethylamino)ethoxy]anilino]pyrido[2,3-d]pyrimidin-7-yl] carbamate is sourced from PubChem (CID 69034386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).