4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C28H28F4N8O2 — CID 68701861

IUPAC4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)c3ccc(F)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H28F4N8O2/c1-17-3-5-19(36-27(41)18-4-6-22(29)21(11-18)28(30,31)32)12-23(17)37-26-13-20(15-39-7-9-42-10-8-39)38-40(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,37H,7-10,15H2,1-2H3,(H,36,41)(H,33,34,35)
InChIKeyVQZXBEKLHFCTPZ-UHFFFAOYSA-N
MW584.58 g/mol
LogP5.00
Rot. Bonds8

About 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68701861) has the molecular formula C28H28F4N8O2 and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID68701861
Molecular FormulaC28H28F4N8O2
Molecular Weight584.58 g/mol
Exact Mass584.23
IUPAC Name4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCNc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)c3ccc(F)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C28H28F4N8O2/c1-17-3-5-19(36-27(41)18-4-6-22(29)21(11-18)28(30,31)32)12-23(17)37-26-13-20(15-39-7-9-42-10-8-39)38-40(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,37H,7-10,15H2,1-2H3,(H,36,41)(H,33,34,35)
InChIKeyVQZXBEKLHFCTPZ-UHFFFAOYSA-N
XLogP5.00
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25055976
N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide
CID 59173732
N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[3-(morpholin-4-ylmethyl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]benzamide
CID 68704058
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide
CID 59173354
N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71102657
5-tert-butyl-N-[4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]pyridine-3-carboxamide
CID 59173301
3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 59173470
5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide
CID 59173603
N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 90719951
N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
CID 59173673
5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
CID 68703697
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 68704956

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 68701861) is 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CNc1cc(-n2nc(CN3CCOCC3)cc2Nc2cc(NC(=O)c3ccc(F)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VQZXBEKLHFCTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O2/c1-17-3-5-19(36-27(41)18-4-6-22(29)21(11-18)28(30,31)32)12-23(17)37-26-13-20(15-39-7-9-42-10-8-39)38-40(26)25-14-24(33-2)34-16-35-25/h3-6,11-14,16,37H,7-10,15H2,1-2H3,(H,36,41)(H,33,34,35).
What are the key properties of 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 584.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68701861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).