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

C26H33N7O2 — CID 90225769

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

2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 90225769) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 90225769
• Molecular Formula: C26H33N7O2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.27
• IUPAC Name: 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(OC3CCN(C)CC3)cc2)CC1
• InChI: InChI=1S/C26H33N7O2/c1-18(15-27)26(34)33-13-7-19(8-14-33)16-29-25-23(24(28)30-17-31-25)20-3-5-21(6-4-20)35-22-9-11-32(2)12-10-22/h3-6,17,19,22H,1,7-14,16H2,2H3,(H3,28,29,30,31)
• InChIKey: GNQAQHVWNKFEEO-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	2.93
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-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile (CID 90225769) is 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile.

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

The canonical SMILES for 2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(OC3CCN(C)CC3)cc2)CC1.

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

The InChIKey is GNQAQHVWNKFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-18(15-27)26(34)33-13-7-19(8-14-33)16-29-25-23(24(28)30-17-31-25)20-3-5-21(6-4-20)35-22-9-11-32(2)12-10-22/h3-6,17,19,22H,1,7-14,16H2,2H3,(H3,28,29,30,31).

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

2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 475.60 g/mol, XLogP of 2.93, 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-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 90225769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).