2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C25H29ClN4O — CID 58603584

IUPAC2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19/h4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyBPOACFGHHKARCU-SFHVURJKSA-N
MW436.99 g/mol
LogP5.53
Rot. Bonds7

About 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603584) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603584
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESC[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19/h4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyBPOACFGHHKARCU-SFHVURJKSA-N
XLogP5.53
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603601
3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603468
2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199741
4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
CID 59341063
3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078408
[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
CID 11554376
N-[2-(4-amino-3-chlorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-4-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-5-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide;N-[2-(3-chloro-4-methoxyphenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 162111969
3-[2-[[4-[3-[[(6S)-2-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]-1-(4-hydroxyphenyl)ethyl]-6-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292885
2-chloro-4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenol
CID 103886816
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603584) is 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is C[C@H]1CCCCN1Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is BPOACFGHHKARCU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18-5-2-3-14-30(18)17-20-6-4-7-21(15-20)23-11-13-28-25(29-23)27-12-10-19-8-9-24(31)22(26)16-19/h4,6-9,11,13,15-16,18,31H,2-3,5,10,12,14,17H2,1H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 436.99 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).