5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine

C27H29F3N8O — CID 170707236

IUPAC5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCOc1ncnc(C2CC2)c1-c1ncc(CN)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIInChI=1S/C27H29F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)18-6-4-16(5-7-18)11-32-23-19(10-31)12-33-24(37-23)21-22(17-8-9-17)34-14-35-26(21)39-3/h4-7,12-15,17H,8-11,31H2,1-3H3,(H,32,33,37)
InChIKeyWOZOOICSTLPBBU-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.35
Rot. Bonds9

About 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine

5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 170707236) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
PubChem CID170707236
Molecular FormulaC27H29F3N8O
Molecular Weight538.58 g/mol
Exact Mass538.24
IUPAC Name5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCOc1ncnc(C2CC2)c1-c1ncc(CN)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIInChI=1S/C27H29F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)18-6-4-16(5-7-18)11-32-23-19(10-31)12-33-24(37-23)21-22(17-8-9-17)34-14-35-26(21)39-3/h4-7,12-15,17H,8-11,31H2,1-3H3,(H,32,33,37)
InChIKeyWOZOOICSTLPBBU-UHFFFAOYSA-N
XLogP5.35
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (CID 170707236) is 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is COc1ncnc(C2CC2)c1-c1ncc(CN)c(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1.
What is the InChIKey of 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The InChIKey is WOZOOICSTLPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)18-6-4-16(5-7-18)11-32-23-19(10-31)12-33-24(37-23)21-22(17-8-9-17)34-14-35-26(21)39-3/h4-7,12-15,17H,8-11,31H2,1-3H3,(H,32,33,37).
What are the key properties of 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 538.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 170707236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).