[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone

C27H30FN9O — CID 21050128

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone (PubChem CID 21050128) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone
• PubChem CID: 21050128
• Molecular Formula: C27H30FN9O
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.26
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone
• SMILES: Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5ncccc54)CC3)CC2)cn1
• InChI: InChI=1S/C27H30FN9O/c28-27(8-14-35(15-9-27)18-19-16-32-26(29)33-17-19)25(38)36-12-6-20(7-13-36)37-22-5-3-11-31-23(22)34-24(37)21-4-1-2-10-30-21/h1-5,10-11,16-17,20H,6-9,12-15,18H2,(H2,29,32,33)
• InChIKey: VHXUTSVYBFULJN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone (CID 21050128) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone is Nc1ncc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5ncccc54)CC3)CC2)cn1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone?

The InChIKey is VHXUTSVYBFULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O/c28-27(8-14-35(15-9-27)18-19-16-32-26(29)33-17-19)25(38)36-12-6-20(7-13-36)37-22-5-3-11-31-23(22)34-24(37)21-4-1-2-10-30-21/h1-5,10-11,16-17,20H,6-9,12-15,18H2,(H2,29,32,33).

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone has a molecular weight of 515.60 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).