[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C27H34F3N5O3 — CID 54674660

IUPAC[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(Nc3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C27H34F3N5O3/c1-16-23(26(36)35-11-8-19(9-12-35)31-21-10-13-38-15-22(21)37-2)33-25(17-6-7-17)34-24(16)32-20-5-3-4-18(14-20)27(28,29)30/h3-5,14,17,19,21-22,31H,6-13,15H2,1-2H3,(H,32,33,34)/t21-,22+/m0/s1
InChIKeyICNUGXNUVRTQMN-FCHUYYIVSA-N
MW533.60 g/mol
LogP4.42
Rot. Bonds7

About [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 54674660) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID54674660
Molecular FormulaC27H34F3N5O3
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC Name[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(Nc3cccc(C(F)(F)F)c3)c2C)CC1
InChIInChI=1S/C27H34F3N5O3/c1-16-23(26(36)35-11-8-19(9-12-35)31-21-10-13-38-15-22(21)37-2)33-25(17-6-7-17)34-24(16)32-20-5-3-4-18(14-20)27(28,29)30/h3-5,14,17,19,21-22,31H,6-13,15H2,1-2H3,(H,32,33,34)/t21-,22+/m0/s1
InChIKeyICNUGXNUVRTQMN-FCHUYYIVSA-N
XLogP4.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 54674660) is [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(Nc3cccc(C(F)(F)F)c3)c2C)CC1.
What is the InChIKey of [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ICNUGXNUVRTQMN-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-16-23(26(36)35-11-8-19(9-12-35)31-21-10-13-38-15-22(21)37-2)33-25(17-6-7-17)34-24(16)32-20-5-3-4-18(14-20)27(28,29)30/h3-5,14,17,19,21-22,31H,6-13,15H2,1-2H3,(H,32,33,34)/t21-,22+/m0/s1.
What are the key properties of [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 533.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 54674660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).