1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone

C24H26ClN5O2 — CID 71474335

IUPAC1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone
SMILESNc1ncnc(NCC2CCN(C(=O)CCl)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29)
InChIKeyWIYPBPVEJSVUFF-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone (PubChem CID 71474335) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone
PubChem CID71474335
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone
SMILESNc1ncnc(NCC2CCN(C(=O)CCl)CC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29)
InChIKeyWIYPBPVEJSVUFF-UHFFFAOYSA-N
XLogP4.41
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Evobrutinib
CID 71479709
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one
CID 86721856
5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidin-4-yl)methyl)pyrimidine-4,6-diamine
CID 71474168
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-yn-1-one
CID 86721760
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
(R)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one
CID 71474166
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 71474167
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 71474283
(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)(cyclobut-1-en-1-yl)methanone
CID 71474333
1-(4-(((6-Amino-5-(4-(3-fluorophenoxy)phenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721755
1-(4-(((6-Amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721780
1-(4-(((6-Amino-5-(4-(pyridin-4-yloxy)phenyl)pyrimidin-4-yl)amino)methyl)piperidin-1-yl)prop-2-en-1-one
CID 86721788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone (CID 71474335) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone is Nc1ncnc(NCC2CCN(C(=O)CCl)CC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone?
The InChIKey is WIYPBPVEJSVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29).
What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone?
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone has a molecular weight of 451.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 71474335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).