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

C25H25F2N5O2 — CID 86721780

IUPAC1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2cc(F)c(Oc3ccccc3)cc2F)CC1
InChIInChI=1S/C25H25F2N5O2/c1-2-22(33)32-10-8-16(9-11-32)14-29-25-23(24(28)30-15-31-25)18-12-20(27)21(13-19(18)26)34-17-6-4-3-5-7-17/h2-7,12-13,15-16H,1,8-11,14H2,(H3,28,29,30,31)
InChIKeyHVMAOPSGZLQIEU-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.63
Rot. Bonds7

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

1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86721780) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID86721780
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2cc(F)c(Oc3ccccc3)cc2F)CC1
InChIInChI=1S/C25H25F2N5O2/c1-2-22(33)32-10-8-16(9-11-32)14-29-25-23(24(28)30-15-31-25)18-12-20(27)21(13-19(18)26)34-17-6-4-3-5-7-17/h2-7,12-13,15-16H,1,8-11,14H2,(H3,28,29,30,31)
InChIKeyHVMAOPSGZLQIEU-UHFFFAOYSA-N
XLogP4.63
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2cc(F)c(Oc3ccccc3)cc2F)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HVMAOPSGZLQIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-2-22(33)32-10-8-16(9-11-32)14-29-25-23(24(28)30-15-31-25)18-12-20(27)21(13-19(18)26)34-17-6-4-3-5-7-17/h2-7,12-13,15-16H,1,8-11,14H2,(H3,28,29,30,31).
What are the key properties of 1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[[6-amino-5-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 465.50 g/mol, XLogP of 4.63, 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-(2,5-difluoro-4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86721780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).