2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide

C28H24ClFN6O2 — CID 25265411

IUPAC2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(F)cc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C28H24ClFN6O2/c1-15-12-24(22(30)13-20(15)16-6-8-17(9-7-16)25(31)37)35-28-32-14-21(29)26(36-28)34-23-5-3-2-4-19(23)27(38)33-18-10-11-18/h2-9,12-14,18H,10-11H2,1H3,(H2,31,37)(H,33,38)(H2,32,34,35,36)
InChIKeyDOHIONCZVHBRBE-UHFFFAOYSA-N
MW530.99 g/mol
LogP5.72
Rot. Bonds8

About 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide

2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide (PubChem CID 25265411) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
PubChem CID25265411
Molecular FormulaC28H24ClFN6O2
Molecular Weight530.99 g/mol
Exact Mass530.16
IUPAC Name2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(F)cc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C28H24ClFN6O2/c1-15-12-24(22(30)13-20(15)16-6-8-17(9-7-16)25(31)37)35-28-32-14-21(29)26(36-28)34-23-5-3-2-4-19(23)27(38)33-18-10-11-18/h2-9,12-14,18H,10-11H2,1H3,(H2,31,37)(H,33,38)(H2,32,34,35,36)
InChIKeyDOHIONCZVHBRBE-UHFFFAOYSA-N
XLogP5.72
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzamide
CID 25263883
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
CID 70835638
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
4-[[5-chloro-4-[2-(2-oxo-2-pyrrolidin-1-ylacetyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 134224242
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-(fluoromethyl)phenyl]-N-methylbenzamide
CID 70835711
5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 89203216

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide (CID 25265411) is 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC3CC3)n2)c(F)cc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is DOHIONCZVHBRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c1-15-12-24(22(30)13-20(15)16-6-8-17(9-7-16)25(31)37)35-28-32-14-21(29)26(36-28)34-23-5-3-2-4-19(23)27(38)33-18-10-11-18/h2-9,12-14,18H,10-11H2,1H3,(H2,31,37)(H,33,38)(H2,32,34,35,36).
What are the key properties of 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 530.99 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-carbamoylphenyl)-2-fluoro-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 25265411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).