2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile

C25H25N7O2 — CID 90225978

About 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile

2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 90225978) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 90225978
• Molecular Formula: C25H25N7O2
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.21
• IUPAC Name: 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
• InChI: InChI=1S/C25H25N7O2/c1-17(14-26)25(33)32-12-8-18(9-13-32)15-29-24-22(23(27)30-16-31-24)19-2-4-20(5-3-19)34-21-6-10-28-11-7-21/h2-7,10-11,16,18H,1,8-9,12-13,15H2,(H3,27,29,30,31)
• InChIKey: NUKUDESYZFWQMX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (CID 90225978) is 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

What is the SMILES notation for 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

The canonical SMILES for 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1.

What is the InChIKey of 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

The InChIKey is NUKUDESYZFWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-17(14-26)25(33)32-12-8-18(9-13-32)15-29-24-22(23(27)30-16-31-24)19-2-4-20(5-3-19)34-21-6-10-28-11-7-21/h2-7,10-11,16,18H,1,8-9,12-13,15H2,(H3,27,29,30,31).

What are the key properties of 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 455.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90225978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).