2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C27H34ClN5O — CID 58603601

IUPAC2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C27H34ClN5O/c1-2-16-33(23-9-12-29-13-10-23)19-21-4-3-5-22(17-21)25-11-15-31-27(32-25)30-14-8-20-6-7-26(34)24(28)18-20/h3-7,11,15,17-18,23,29,34H,2,8-10,12-14,16,19H2,1H3,(H,30,31,32)
InChIKeyAMOULFAEYUFJAS-UHFFFAOYSA-N
MW480.06 g/mol
LogP5.12
Rot. Bonds10

About 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 58603601) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID58603601
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1
InChIInChI=1S/C27H34ClN5O/c1-2-16-33(23-9-12-29-13-10-23)19-21-4-3-5-22(17-21)25-11-15-31-27(32-25)30-14-8-20-6-7-26(34)24(28)18-20/h3-7,11,15,17-18,23,29,34H,2,8-10,12-14,16,19H2,1H3,(H,30,31,32)
InChIKeyAMOULFAEYUFJAS-UHFFFAOYSA-N
XLogP5.12
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
2-chloro-4-[2-[[4-[5-[[ethyl(piperidin-4-yl)amino]methyl]thiophen-2-yl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603709
2-chloro-4-[2-[[4-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603674
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-[[3-[2-[2-(4-hydroxy-3-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 143078380
2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603584
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587
N-[(3,4-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806819
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078412

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 58603601) is 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCCN(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNCC1.
What is the InChIKey of 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is AMOULFAEYUFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-2-16-33(23-9-12-29-13-10-23)19-21-4-3-5-22(17-21)25-11-15-31-27(32-25)30-14-8-20-6-7-26(34)24(28)18-20/h3-7,11,15,17-18,23,29,34H,2,8-10,12-14,16,19H2,1H3,(H,30,31,32).
What are the key properties of 2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 480.06 g/mol, XLogP of 5.12, 10 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-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 58603601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).