1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

C24H26N6O2 — CID 86721788

IUPAC1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIInChI=1S/C24H26N6O2/c1-2-21(31)30-13-9-17(10-14-30)15-27-24-22(23(25)28-16-29-24)18-3-5-19(6-4-18)32-20-7-11-26-12-8-20/h2-8,11-12,16-17H,1,9-10,13-15H2,(H3,25,27,28,29)
InChIKeyYMJCJOSTNRHERU-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.75
Rot. Bonds7

About 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86721788) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID86721788
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIInChI=1S/C24H26N6O2/c1-2-21(31)30-13-9-17(10-14-30)15-27-24-22(23(25)28-16-29-24)18-3-5-19(6-4-18)32-20-7-11-26-12-8-20/h2-8,11-12,16-17H,1,9-10,13-15H2,(H3,25,27,28,29)
InChIKeyYMJCJOSTNRHERU-UHFFFAOYSA-N
XLogP3.75
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 86721788) is 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1.
What is the InChIKey of 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YMJCJOSTNRHERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-2-21(31)30-13-9-17(10-14-30)15-27-24-22(23(25)28-16-29-24)18-3-5-19(6-4-18)32-20-7-11-26-12-8-20/h2-8,11-12,16-17H,1,9-10,13-15H2,(H3,25,27,28,29).
What are the key properties of 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86721788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).