1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H31N9O4 — CID 118329048

About 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 118329048) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 118329048
• Molecular Formula: C27H31N9O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: C[C@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCN(C)CC6)nc5)nc4c32)CC1
• InChI: InChI=1S/C27H31N9O4/c1-16(37)25(39)34-7-5-18(6-8-34)36-23-19(24(38)32-27(36)40)15-28-21-4-3-20(31-22(21)23)17-13-29-26(30-14-17)35-11-9-33(2)10-12-35/h3-4,13-16,18,37H,5-12H2,1-2H3,(H,32,38,40)/t16-/m0/s1
• InChIKey: GUELSMVXXSOKHT-INIZCTEOSA-N
• XLogP: 0.39
• TPSA: 153.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 118329048) is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCN(C)CC6)nc5)nc4c32)CC1.

What is the InChIKey of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is GUELSMVXXSOKHT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-16(37)25(39)34-7-5-18(6-8-34)36-23-19(24(38)32-27(36)40)15-28-21-4-3-20(31-22(21)23)17-13-29-26(30-14-17)35-11-9-33(2)10-12-35/h3-4,13-16,18,37H,5-12H2,1-2H3,(H,32,38,40)/t16-/m0/s1.

What are the key properties of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 545.60 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 118329048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).