1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H27N5O2 — CID 89266776

IUPAC1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C25H27N5O2/c1-2-22(31)30-14-6-9-20(15-30)29-25-23(24(26)27-17-28-25)19-10-12-21(13-11-19)32-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H3,26,27,28,29)
InChIKeyVPCQLQGBCMZBLB-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.89
Rot. Bonds7

About 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 89266776) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID89266776
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C25H27N5O2/c1-2-22(31)30-14-6-9-20(15-30)29-25-23(24(26)27-17-28-25)19-10-12-21(13-11-19)32-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H3,26,27,28,29)
InChIKeyVPCQLQGBCMZBLB-UHFFFAOYSA-N
XLogP3.89
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.89
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-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 89266776) is 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VPCQLQGBCMZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-22(31)30-14-6-9-20(15-30)29-25-23(24(26)27-17-28-25)19-10-12-21(13-11-19)32-16-18-7-4-3-5-8-18/h2-5,7-8,10-13,17,20H,1,6,9,14-16H2,(H3,26,27,28,29).
What are the key properties of 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 429.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89266776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).