1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

C31H42N8O2S — CID 157475242

IUPAC1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)nc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C31H42N8O2S/c1-4-41-28-29(32-27-19-21(2)35-36-27)33-31(42-25-9-5-22(6-10-25)20-26(40)23-7-8-23)34-30(28)39-17-15-38(16-18-39)24-11-13-37(3)14-12-24/h5-6,9-10,19,23-24H,4,7-8,11-18,20H2,1-3H3,(H2,32,33,34,35,36)
InChIKeyBVMWSNUQBAKLNC-UHFFFAOYSA-N
MW590.80 g/mol
LogP4.54
Rot. Bonds11

About 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone

1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 157475242) has the molecular formula C31H42N8O2S and a molecular weight of 590.80 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
PubChem CID157475242
Molecular FormulaC31H42N8O2S
Molecular Weight590.80 g/mol
Exact Mass590.32
IUPAC Name1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
SMILESCCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)nc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C31H42N8O2S/c1-4-41-28-29(32-27-19-21(2)35-36-27)33-31(42-25-9-5-22(6-10-25)20-26(40)23-7-8-23)34-30(28)39-17-15-38(16-18-39)24-11-13-37(3)14-12-24/h5-6,9-10,19,23-24H,4,7-8,11-18,20H2,1-3H3,(H2,32,33,34,35,36)
InChIKeyBVMWSNUQBAKLNC-UHFFFAOYSA-N
XLogP4.54
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.80
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 157475242) is 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is CCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(=O)C3CC3)cc2)nc1N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
The InChIKey is BVMWSNUQBAKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O2S/c1-4-41-28-29(32-27-19-21(2)35-36-27)33-31(42-25-9-5-22(6-10-25)20-26(40)23-7-8-23)34-30(28)39-17-15-38(16-18-39)24-11-13-37(3)14-12-24/h5-6,9-10,19,23-24H,4,7-8,11-18,20H2,1-3H3,(H2,32,33,34,35,36).
What are the key properties of 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone?
1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 590.80 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[5-ethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 157475242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).