N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C32H30BrN7O3 — CID 67040237

IUPACN-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Oc3ccc(NC(=O)N(C)C)cc3)ncnc2n1
InChIInChI=1S/C32H30BrN7O3/c1-19(2)26-15-14-25-29(38-26)34-18-35-30(25)39-27-17-20(31(41)36-22-8-6-21(33)7-9-22)5-16-28(27)43-24-12-10-23(11-13-24)37-32(42)40(3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,34,35,38,39)
InChIKeyYMFSUXZXYRVGEB-UHFFFAOYSA-N
MW640.54 g/mol
LogP7.79
Rot. Bonds8

About N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040237) has the molecular formula C32H30BrN7O3 and a molecular weight of 640.54 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040237
Molecular FormulaC32H30BrN7O3
Molecular Weight640.54 g/mol
Exact Mass639.16
IUPAC NameN-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Oc3ccc(NC(=O)N(C)C)cc3)ncnc2n1
InChIInChI=1S/C32H30BrN7O3/c1-19(2)26-15-14-25-29(38-26)34-18-35-30(25)39-27-17-20(31(41)36-22-8-6-21(33)7-9-22)5-16-28(27)43-24-12-10-23(11-13-24)37-32(42)40(3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,34,35,38,39)
InChIKeyYMFSUXZXYRVGEB-UHFFFAOYSA-N
XLogP7.79
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-aminophenoxy)-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 24757709
tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
CID 67040297
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
CID 87784180
CID 87784180
3-(dimethylamino)propyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040636
N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
CID 67040369
N-(3-methoxyphenyl)-4-(4-methoxyphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040273
2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040673
N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040204
N-(5-bromo-2-pyridinyl)-4-[4-(dipropylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040166
4-(4-aminophenyl)sulfanyl-N-(4-bromo-2,6-dimethylphenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040863

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040237) is N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Oc3ccc(NC(=O)N(C)C)cc3)ncnc2n1.
What is the InChIKey of N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is YMFSUXZXYRVGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN7O3/c1-19(2)26-15-14-25-29(38-26)34-18-35-30(25)39-27-17-20(31(41)36-22-8-6-21(33)7-9-22)5-16-28(27)43-24-12-10-23(11-13-24)37-32(42)40(3)4/h5-19H,1-4H3,(H,36,41)(H,37,42)(H,34,35,38,39).
What are the key properties of N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 640.54 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[4-(dimethylcarbamoylamino)phenoxy]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).