N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide

C27H27F3N8O2 — CID 147596684

IUPACN-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C27H27F3N8O2/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36)
InChIKeyFZIDFCQWPWHFOD-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.29
Rot. Bonds9

About N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide

N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide (PubChem CID 147596684) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide
PubChem CID147596684
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC NameN-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C27H27F3N8O2/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36)
InChIKeyFZIDFCQWPWHFOD-UHFFFAOYSA-N
XLogP5.29
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 44454940
(3S)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyridin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488410
2-[2-(difluoromethoxy)pyridin-3-yl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129139914
N-[2-(4-methoxyphenyl)-5-phenylpyrazolo[4,3-d]pyrimidin-7-yl]acetamide
CID 71602200
(3R)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 141488417
1-[3-[7-(6-Methoxypyridazin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 67027598
1-[3-[7-(6-Methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169904
1-[2-[4-[2-Amino-5-(trifluoromethyl)pyridin-3-yl]phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 78321943
N-[2-[[2-[(2-methoxy-6-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331282
N-[2-[[2-[[2-(cyclopropylamino)-6-methoxypyridin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331335
9-[[4-[3-(1-acetylpiperidin-4-yl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]-7H-purin-8-one
CID 129140073
9-(4-(3-Methyl-5-
CID 129140083

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide (CID 147596684) is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide is CCC(=O)Nc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide?
The InChIKey is FZIDFCQWPWHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-4-21(39)35-19-13-32-25(22-23(17-7-8-17)33-14-34-26(22)40-3)36-24(19)31-12-16-5-9-18(10-6-16)38-15(2)11-20(37-38)27(28,29)30/h5-6,9-11,13-14,17H,4,7-8,12H2,1-3H3,(H,35,39)(H,31,32,36).
What are the key properties of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide?
N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide has a molecular weight of 552.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 147596684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).