2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

C24H27F2N5O — CID 122186121

IUPAC2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyKDSPNDQAEMFZQR-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.37
Rot. Bonds5

About 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (PubChem CID 122186121) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
PubChem CID122186121
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyKDSPNDQAEMFZQR-UHFFFAOYSA-N
XLogP4.37
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 145986466
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
2,4-Bisanilinopyrimidine, 34
CID 44224089
4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166626454
1-[4-[[2-Amino-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)quinazolin-8-yl]amino]piperidin-1-yl]ethanone
CID 166631610
4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166633169
3-(6-((3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl)pyrimidin-4-yl)phenol
CID 44433236
2-[[[3-[2-[Cyclohexyl(methyl)amino]pyrimidin-5-yl]phenyl]methylamino]methyl]phenol
CID 44525315
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
CID 45171931
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
3-[4-[4-[2-[(2-Amino-5,6,7,8-tetrahydroquinazolin-6-yl)-propylamino]ethyl]piperazin-1-yl]phenyl]phenol
CID 76321854
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol
CID 117071998

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (CID 122186121) is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The InChIKey is KDSPNDQAEMFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29).
What are the key properties of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol has a molecular weight of 439.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is sourced from PubChem (CID 122186121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).