2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

C26H30ClFN4O — CID 58199577

IUPAC2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H30ClFN4O/c1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyYIIJMMHHPNEUII-MSOLQXFVSA-N
MW469.00 g/mol
LogP5.00
Rot. Bonds7

About 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199577) has the molecular formula C26H30ClFN4O and a molecular weight of 469.00 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199577
Molecular FormulaC26H30ClFN4O
Molecular Weight469.00 g/mol
Exact Mass468.21
IUPAC Name2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H30ClFN4O/c1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyYIIJMMHHPNEUII-MSOLQXFVSA-N
XLogP5.00
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Amino-4-phenylpyrimidin-5-yl)-2-chlorophenol
CID 134143159
2-Chloro-4-[2-[(4-hydroxycyclohexyl)amino]-4-phenylpyrimidin-5-yl]phenol
CID 134144288
4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino}-6-(4-pyridin-2-ylmethyl-piperazin-1-yl)-[1,3,5]triazin-2-ylamino]-ethyl}-phenol
CID 10210142
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
2-Chloro-6-fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168295994
4-[1-[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol
CID 18946164
N4-(3-tert-butylphenyl)-N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060685
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
(R)-4-((6-(2-chlorophenyl)-7-(piperidin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl-amino)methyl)-2-fluorophenol
CID 44250510
4-[4-Chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol
CID 53250006
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (CID 58199577) is 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is YIIJMMHHPNEUII-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H30ClFN4O/c1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 469.00 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).