1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone

C29H38N8O4 — CID 142561867

About 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone

1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 142561867) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 142561867
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(CN)c3)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C29H38N8O4/c1-35-13-15-36(16-14-35)24-4-6-26(33-28(24)40-2)34-29-31-10-7-23(32-29)20-3-5-25(21(17-20)18-30)41-22-8-11-37(12-9-22)27(39)19-38/h3-7,10,17,22,38H,8-9,11-16,18-19,30H2,1-2H3,(H,31,32,33,34)
• InChIKey: OCOJIMNCCOHHBL-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone (CID 142561867) is 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(CN)c3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is OCOJIMNCCOHHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-35-13-15-36(16-14-35)24-4-6-26(33-28(24)40-2)34-29-31-10-7-23(32-29)20-3-5-25(21(17-20)18-30)41-22-8-11-37(12-9-22)27(39)19-38/h3-7,10,17,22,38H,8-9,11-16,18-19,30H2,1-2H3,(H,31,32,33,34).

What are the key properties of 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 562.68 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(aminomethyl)-4-[2-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 142561867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).