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

C25H29ClFN5O — CID 58603480

IUPAC2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H29ClFN5O/c1-16-14-32(17(2)13-30-16)15-19-3-5-22(27)20(11-19)23-8-10-29-25(31-23)28-9-7-18-4-6-24(33)21(26)12-18/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H,28,29,31)/t16-,17+/m1/s1
InChIKeyKJNJQICSXSTYTD-SJORKVTESA-N
MW469.99 g/mol
LogP4.48
Rot. Bonds7

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

2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603480) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603480
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC Name2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H29ClFN5O/c1-16-14-32(17(2)13-30-16)15-19-3-5-22(27)20(11-19)23-8-10-29-25(31-23)28-9-7-18-4-6-24(33)21(26)12-18/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H,28,29,31)/t16-,17+/m1/s1
InChIKeyKJNJQICSXSTYTD-SJORKVTESA-N
XLogP4.48
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603480) is 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol is C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is KJNJQICSXSTYTD-SJORKVTESA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-16-14-32(17(2)13-30-16)15-19-3-5-22(27)20(11-19)23-8-10-29-25(31-23)28-9-7-18-4-6-24(33)21(26)12-18/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H,28,29,31)/t16-,17+/m1/s1.
What are the key properties of 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 469.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).