(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine

C27H31F3N8O — CID 174065157

IUPAC(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine
SMILESC/N=C1\CCN(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cn2)CC1=C(N)c1c(OC)ncnc1C1CC1
InChIInChI=1S/C27H31F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)17-7-8-21(33-11-17)37-10-9-19(32-3)18(12-37)23(31)22-24(16-5-6-16)34-14-35-26(22)39-4/h7-8,11,13-16H,5-6,9-10,12,31H2,1-4H3/b23-18?,32-19+
InChIKeyCHZZWQBCQWRYTM-JXLTVILISA-N
MW540.59 g/mol
LogP4.87
Rot. Bonds6

About (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine

(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine (PubChem CID 174065157) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine.

Molecular Properties

Compound Name(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine
PubChem CID174065157
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC Name(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine
SMILESC/N=C1\CCN(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cn2)CC1=C(N)c1c(OC)ncnc1C1CC1
InChIInChI=1S/C27H31F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)17-7-8-21(33-11-17)37-10-9-19(32-3)18(12-37)23(31)22-24(16-5-6-16)34-14-35-26(22)39-4/h7-8,11,13-16H,5-6,9-10,12,31H2,1-4H3/b23-18?,32-19+
InChIKeyCHZZWQBCQWRYTM-JXLTVILISA-N
XLogP4.87
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?
The IUPAC name of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine (CID 174065157) is (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine.
What is the SMILES notation for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?
The canonical SMILES for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine is C/N=C1\CCN(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cn2)CC1=C(N)c1c(OC)ncnc1C1CC1.
What is the InChIKey of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?
The InChIKey is CHZZWQBCQWRYTM-JXLTVILISA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-15(2)38-13-20(27(28,29)30)36-25(38)17-7-8-21(33-11-17)37-10-9-19(32-3)18(12-37)23(31)22-24(16-5-6-16)34-14-35-26(22)39-4/h7-8,11,13-16H,5-6,9-10,12,31H2,1-4H3/b23-18?,32-19+.
What are the key properties of (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine?
(4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine has a molecular weight of 540.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-6-methoxypyrimidin-5-yl)-[4-methylimino-1-[5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]piperidin-3-ylidene]methanamine is sourced from PubChem (CID 174065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).