N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C32H45N9O2S — CID 122625390

About N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 122625390) has the molecular formula C32H45N9O2S and a molecular weight of 619.84 g/mol. Its IUPAC name is N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 122625390
• Molecular Formula: C32H45N9O2S
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.34
• IUPAC Name: N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CC2CCC(C1)N2CCN1CCCCCCC1
• InChI: InChI=1S/C32H45N9O2S/c1-22-19-28(38-37-22)34-30-29(43-3)31(36-32(35-30)44-27-13-9-24(10-14-27)33-23(2)42)40-20-25-11-12-26(21-40)41(25)18-17-39-15-7-5-4-6-8-16-39/h9-10,13-14,19,25-26H,4-8,11-12,15-18,20-21H2,1-3H3,(H,33,42)(H2,34,35,36,37,38)
• InChIKey: VHPLHPONCVTDID-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 122625390) is N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CC2CCC(C1)N2CCN1CCCCCCC1.

What is the InChIKey of N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is VHPLHPONCVTDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N9O2S/c1-22-19-28(38-37-22)34-30-29(43-3)31(36-32(35-30)44-27-13-9-24(10-14-27)33-23(2)42)40-20-25-11-12-26(21-40)41(25)18-17-39-15-7-5-4-6-8-16-39/h9-10,13-14,19,25-26H,4-8,11-12,15-18,20-21H2,1-3H3,(H,33,42)(H2,34,35,36,37,38).

What are the key properties of N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 619.84 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[8-[2-(azocan-1-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122625390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).