[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C27H30F3N7O2 — CID 25153106

IUPAC[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n(C3CC3)c2C(=O)N2CCC(N3CCCC3)CC2)cn1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)39-21-7-3-17(4-8-21)24-34-22(18-15-32-26(31)33-16-18)23(37(24)20-5-6-20)25(38)36-13-9-19(10-14-36)35-11-1-2-12-35/h3-4,7-8,15-16,19-20H,1-2,5-6,9-14H2,(H2,31,32,33)
InChIKeyUHNMVUVTNQXMPU-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.52
Rot. Bonds6

About [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25153106) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID25153106
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1ncc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n(C3CC3)c2C(=O)N2CCC(N3CCCC3)CC2)cn1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)39-21-7-3-17(4-8-21)24-34-22(18-15-32-26(31)33-16-18)23(37(24)20-5-6-20)25(38)36-13-9-19(10-14-36)35-11-1-2-12-35/h3-4,7-8,15-16,19-20H,1-2,5-6,9-14H2,(H2,31,32,33)
InChIKeyUHNMVUVTNQXMPU-UHFFFAOYSA-N
XLogP4.52
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25153106) is [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2nc(-c3ccc(OC(F)(F)F)cc3)n(C3CC3)c2C(=O)N2CCC(N3CCCC3)CC2)cn1.
What is the InChIKey of [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is UHNMVUVTNQXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c28-27(29,30)39-21-7-3-17(4-8-21)24-34-22(18-15-32-26(31)33-16-18)23(37(24)20-5-6-20)25(38)36-13-9-19(10-14-36)35-11-1-2-12-35/h3-4,7-8,15-16,19-20H,1-2,5-6,9-14H2,(H2,31,32,33).
What are the key properties of [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 541.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminopyrimidin-5-yl)-3-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).