N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

C24H25N5O2 — CID 89266735

IUPACN-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H25N5O2/c1-2-21(30)28-18-7-6-14-29(15-18)24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H,28,30)(H2,25,26,27)
InChIKeyFDPCPMJXQZVTTF-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.79
Rot. Bonds6

About N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide

N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 89266735) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
PubChem CID89266735
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H25N5O2/c1-2-21(30)28-18-7-6-14-29(15-18)24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H,28,30)(H2,25,26,27)
InChIKeyFDPCPMJXQZVTTF-UHFFFAOYSA-N
XLogP3.79
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.79
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 N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide (CID 89266735) is N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
The InChIKey is FDPCPMJXQZVTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-21(30)28-18-7-6-14-29(15-18)24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H,28,30)(H2,25,26,27).
What are the key properties of N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide?
N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89266735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).