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

C26H26N6O3 — CID 90225977

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

2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 90225977) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 90225977
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(O)cc3)cc2)CC1
• InChI: InChI=1S/C26H26N6O3/c1-17(14-27)26(34)32-12-10-18(11-13-32)15-29-25-23(24(28)30-16-31-25)19-2-6-21(7-3-19)35-22-8-4-20(33)5-9-22/h2-9,16,18,33H,1,10-13,15H2,(H3,28,29,30,31)
• InChIKey: KSUQOPDHVNCDSC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
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-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (CID 90225977) is 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(O)cc3)cc2)CC1.

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

The InChIKey is KSUQOPDHVNCDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-17(14-27)26(34)32-12-10-18(11-13-32)15-29-25-23(24(28)30-16-31-25)19-2-6-21(7-3-19)35-22-8-4-20(33)5-9-22/h2-9,16,18,33H,1,10-13,15H2,(H3,28,29,30,31).

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

2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 470.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90225977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).