4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide

C26H21ClFN7O — CID 25264542

IUPAC4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4n[nH]c5ccccc45)n3)cc2C)cc1
InChIInChI=1S/C26H21ClFN7O/c1-14-11-22(20(28)12-18(14)15-7-9-16(10-8-15)25(36)29-2)31-26-30-13-19(27)24(33-26)32-23-17-5-3-4-6-21(17)34-35-23/h3-13H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeyVCJJZHMQTFNWOK-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.97
Rot. Bonds6

About 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (PubChem CID 25264542) has the molecular formula C26H21ClFN7O and a molecular weight of 501.95 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
PubChem CID25264542
Molecular FormulaC26H21ClFN7O
Molecular Weight501.95 g/mol
Exact Mass501.15
IUPAC Name4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4n[nH]c5ccccc45)n3)cc2C)cc1
InChIInChI=1S/C26H21ClFN7O/c1-14-11-22(20(28)12-18(14)15-7-9-16(10-8-15)25(36)29-2)31-26-30-13-19(27)24(33-26)32-23-17-5-3-4-6-21(17)34-35-23/h3-13H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35)
InChIKeyVCJJZHMQTFNWOK-UHFFFAOYSA-N
XLogP5.97
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide (CID 25264542) is 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4n[nH]c5ccccc45)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
The InChIKey is VCJJZHMQTFNWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O/c1-14-11-22(20(28)12-18(14)15-7-9-16(10-8-15)25(36)29-2)31-26-30-13-19(27)24(33-26)32-23-17-5-3-4-6-21(17)34-35-23/h3-13H,1-2H3,(H,29,36)(H3,30,31,32,33,34,35).
What are the key properties of 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide has a molecular weight of 501.95 g/mol, XLogP of 5.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 25264542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).