2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C25H27F6N7 — CID 58255013

IUPAC2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C25H27F6N7/c1-13-7-20(19(26)9-17(13)15-3-5-38(6-4-15)12-16-10-24(16,27)28)33-23-32-11-18(25(29,30)31)22(35-23)34-21-8-14(2)36-37-21/h7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,32,33,34,35,36,37)
InChIKeyKPVUQXMWSOFLCR-UHFFFAOYSA-N
MW539.53 g/mol
LogP6.30
Rot. Bonds7

About 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 58255013) has the molecular formula C25H27F6N7 and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID58255013
Molecular FormulaC25H27F6N7
Molecular Weight539.53 g/mol
Exact Mass539.22
IUPAC Name2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C25H27F6N7/c1-13-7-20(19(26)9-17(13)15-3-5-38(6-4-15)12-16-10-24(16,27)28)33-23-32-11-18(25(29,30)31)22(35-23)34-21-8-14(2)36-37-21/h7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,32,33,34,35,36,37)
InChIKeyKPVUQXMWSOFLCR-UHFFFAOYSA-N
XLogP6.30
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine 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-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 58255013) is 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(CC5CC5(F)F)CC4)cc3F)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KPVUQXMWSOFLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N7/c1-13-7-20(19(26)9-17(13)15-3-5-38(6-4-15)12-16-10-24(16,27)28)33-23-32-11-18(25(29,30)31)22(35-23)34-21-8-14(2)36-37-21/h7-9,11,15-16H,3-6,10,12H2,1-2H3,(H3,32,33,34,35,36,37).
What are the key properties of 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 539.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58255013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).