4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C27H26F3N7O2 — CID 91606950

IUPAC4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(N(c4ccn[nH]4)C4CC4)n3)cc2C)cc1
InChIInChI=1S/C27H26F3N7O2/c1-15-12-21(22(39-3)13-19(15)16-4-6-17(7-5-16)25(38)31-2)34-26-32-14-20(27(28,29)30)24(35-26)37(18-8-9-18)23-10-11-33-36-23/h4-7,10-14,18H,8-9H2,1-3H3,(H,31,38)(H,33,36)(H,32,34,35)
InChIKeyXJKHBQZUTCIZSA-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.61
Rot. Bonds8

About 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 91606950) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID91606950
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(N(c4ccn[nH]4)C4CC4)n3)cc2C)cc1
InChIInChI=1S/C27H26F3N7O2/c1-15-12-21(22(39-3)13-19(15)16-4-6-17(7-5-16)25(38)31-2)34-26-32-14-20(27(28,29)30)24(35-26)37(18-8-9-18)23-10-11-33-36-23/h4-7,10-14,18H,8-9H2,1-3H3,(H,31,38)(H,33,36)(H,32,34,35)
InChIKeyXJKHBQZUTCIZSA-UHFFFAOYSA-N
XLogP5.61
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 91606950) is 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(N(c4ccn[nH]4)C4CC4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is XJKHBQZUTCIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-15-12-21(22(39-3)13-19(15)16-4-6-17(7-5-16)25(38)31-2)34-26-32-14-20(27(28,29)30)24(35-26)37(18-8-9-18)23-10-11-33-36-23/h4-7,10-14,18H,8-9H2,1-3H3,(H,31,38)(H,33,36)(H,32,34,35).
What are the key properties of 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 537.55 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[cyclopropyl(1H-pyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 91606950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).