[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C29H32N6O2 — CID 123649106

About [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 123649106) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• PubChem CID: 123649106
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• SMILES: O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(CC2CCOCC2)CC1
• InChI: InChI=1S/C29H32N6O2/c36-28(35-13-7-20(8-14-35)17-21-9-15-37-16-10-21)27-19-22-18-23(4-5-24(22)33-27)32-29-31-12-6-26(34-29)25-3-1-2-11-30-25/h1-6,11-12,18-21,33H,7-10,13-17H2,(H,31,32,34)
• InChIKey: DLVKTMQBZCVEFY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The IUPAC name of [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 123649106) is [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

What is the SMILES notation for [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The canonical SMILES for [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC(CC2CCOCC2)CC1.

What is the InChIKey of [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The InChIKey is DLVKTMQBZCVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c36-28(35-13-7-20(8-14-35)17-21-9-15-37-16-10-21)27-19-22-18-23(4-5-24(22)33-27)32-29-31-12-6-26(34-29)25-3-1-2-11-30-25/h1-6,11-12,18-21,33H,7-10,13-17H2,(H,31,32,34).

What are the key properties of [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 496.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 123649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).