2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone

C30H33N7OS — CID 148907882

IUPAC2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C30H33N7OS/c1-21-17-28(35-34-21)31-27-19-29(37-15-13-36(14-16-37)20-23-5-3-2-4-6-23)33-30(32-27)39-25-11-7-22(8-12-25)18-26(38)24-9-10-24/h2-8,11-12,17,19,24H,9-10,13-16,18,20H2,1H3,(H2,31,32,33,34,35)
InChIKeyPIAXDSCOOBDLCV-UHFFFAOYSA-N
MW539.71 g/mol
LogP5.25
Rot. Bonds10

About 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone

2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone (PubChem CID 148907882) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
PubChem CID148907882
Molecular FormulaC30H33N7OS
Molecular Weight539.71 g/mol
Exact Mass539.25
IUPAC Name2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
SMILESCc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C30H33N7OS/c1-21-17-28(35-34-21)31-27-19-29(37-15-13-36(14-16-37)20-23-5-3-2-4-6-23)33-30(32-27)39-25-11-7-22(8-12-25)18-26(38)24-9-10-24/h2-8,11-12,17,19,24H,9-10,13-16,18,20H2,1H3,(H2,31,32,33,34,35)
InChIKeyPIAXDSCOOBDLCV-UHFFFAOYSA-N
XLogP5.25
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tozasertib
CID 5494449
N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(phenylsulfanyl)pyrimidin-4-amine
CID 138376543
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-phenylpyrimidin-2-ylthio)phenyl)propionamide
CID 10113529
N-(5-cyclopentyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-phenylsulfanylpyrimidin-4-amine
CID 138644146
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137634669
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclohexanecarboxamide
CID 137637401
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 137642788
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137646861
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 137660662
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 162395610
2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166629894
2-[4-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166630800

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The IUPAC name of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone (CID 148907882) is 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The canonical SMILES for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone is Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The InChIKey is PIAXDSCOOBDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-21-17-28(35-34-21)31-27-19-29(37-15-13-36(14-16-37)20-23-5-3-2-4-6-23)33-30(32-27)39-25-11-7-22(8-12-25)18-26(38)24-9-10-24/h2-8,11-12,17,19,24H,9-10,13-16,18,20H2,1H3,(H2,31,32,33,34,35).
What are the key properties of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone has a molecular weight of 539.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone is sourced from PubChem (CID 148907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).