6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide

C28H35N9O2 — CID 156812008

About 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide (PubChem CID 156812008) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide
• PubChem CID: 156812008
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide
• SMILES: CN1CCN(CCNc2nc(C(=O)Nc3cc(O)cc4ccccc34)cc(N3CCN[C@@H](CC#N)C3)n2)CC1
• InChI: InChI=1S/C28H35N9O2/c1-35-12-14-36(15-13-35)10-8-31-28-33-25(18-26(34-28)37-11-9-30-21(19-37)6-7-29)27(39)32-24-17-22(38)16-20-4-2-3-5-23(20)24/h2-5,16-18,21,30,38H,6,8-15,19H2,1H3,(H,32,39)(H,31,33,34)/t21-/m0/s1
• InChIKey: VTIFKZFVZKBXDJ-NRFANRHFSA-N
• XLogP: 1.94
• TPSA: 132.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide (CID 156812008) is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide is CN1CCN(CCNc2nc(C(=O)Nc3cc(O)cc4ccccc34)cc(N3CCN[C@@H](CC#N)C3)n2)CC1.

What is the InChIKey of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide?

The InChIKey is VTIFKZFVZKBXDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-35-12-14-36(15-13-35)10-8-31-28-33-25(18-26(34-28)37-11-9-30-21(19-37)6-7-29)27(39)32-24-17-22(38)16-20-4-2-3-5-23(20)24/h2-5,16-18,21,30,38H,6,8-15,19H2,1H3,(H,32,39)(H,31,33,34)/t21-/m0/s1.

What are the key properties of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide?

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 156812008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).