1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

C25H27N5O3 — CID 71474283

IUPAC1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29)
InChIKeyMCPXHVDMIHIMOC-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 71474283) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID71474283
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29)
InChIKeyMCPXHVDMIHIMOC-UHFFFAOYSA-N
XLogP3.47
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-2-chloroethanone
CID 71474335
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
N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 71473954
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 71474283) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(O)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is MCPXHVDMIHIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29).
What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71474283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).