4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

C30H41N11O2S — CID 161250816

About 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 161250816) has the molecular formula C30H41N11O2S and a molecular weight of 619.80 g/mol. Its IUPAC name is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
• PubChem CID: 161250816
• Molecular Formula: C30H41N11O2S
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.32
• IUPAC Name: 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C)cn3)c(C)n2)CC1
• InChI: InChI=1S/C30H41N11O2S/c1-5-38-12-14-39(15-13-38)19-26-6-7-27(23(3)34-26)41-18-24(17-33-41)29-22(2)16-31-30(36-29)35-25-8-10-40(11-9-25)44(42,43)28-20-37(4)21-32-28/h6-7,16-18,20-21,25H,5,8-15,19H2,1-4H3,(H,31,35,36)
• InChIKey: VBFYRYINWYEWAK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 130.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 161250816) is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is CCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C)cn3)c(C)n2)CC1.

What is the InChIKey of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?

The InChIKey is VBFYRYINWYEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N11O2S/c1-5-38-12-14-39(15-13-38)19-26-6-7-27(23(3)34-26)41-18-24(17-33-41)29-22(2)16-31-30(36-29)35-25-8-10-40(11-9-25)44(42,43)28-20-37(4)21-32-28/h6-7,16-18,20-21,25H,5,8-15,19H2,1-4H3,(H,31,35,36).

What are the key properties of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?

4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 619.80 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-5-methyl-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 161250816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).