1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C42H53N11O2 — CID 142295312

About 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 142295312) has the molecular formula C42H53N11O2 and a molecular weight of 743.96 g/mol. Its IUPAC name is 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
• PubChem CID: 142295312
• Molecular Formula: C42H53N11O2
• Molecular Weight: 743.96 g/mol
• Exact Mass: 743.44
• IUPAC Name: 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
• SMILES: Cc1cc(NCC2CCCN(C)C2)nc(NC(=O)Nc2ccc3ccc(CCCNC4CC(C)NC(NC(=O)Nc5ccc6ccccc6c5)N4)cc3c2)n1
• InChI: InChI=1S/C42H53N11O2/c1-27-20-37(49-39(45-27)51-41(54)47-35-16-14-31-10-4-5-11-33(31)23-35)43-18-6-8-29-12-13-32-15-17-36(24-34(32)22-29)48-42(55)52-40-46-28(2)21-38(50-40)44-25-30-9-7-19-53(3)26-30/h4-5,10-17,21-24,27,30,37,39,43,45,49H,6-9,18-20,25-26H2,1-3H3,(H2,47,51,54)(H3,44,46,48,50,52,55)
• InChIKey: LFDOKGAVYSCJDR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 159.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.96
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The IUPAC name of 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 142295312) is 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

What is the SMILES notation for 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The canonical SMILES for 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is Cc1cc(NCC2CCCN(C)C2)nc(NC(=O)Nc2ccc3ccc(CCCNC4CC(C)NC(NC(=O)Nc5ccc6ccccc6c5)N4)cc3c2)n1.

What is the InChIKey of 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

The InChIKey is LFDOKGAVYSCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N11O2/c1-27-20-37(49-39(45-27)51-41(54)47-35-16-14-31-10-4-5-11-33(31)23-35)43-18-6-8-29-12-13-32-15-17-36(24-34(32)22-29)48-42(55)52-40-46-28(2)21-38(50-40)44-25-30-9-7-19-53(3)26-30/h4-5,10-17,21-24,27,30,37,39,43,45,49H,6-9,18-20,25-26H2,1-3H3,(H2,47,51,54)(H3,44,46,48,50,52,55).

What are the key properties of 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?

1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 743.96 g/mol, XLogP of 6.41, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-6-[3-[7-[[4-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]propylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 142295312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).