[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone

C34H45N9O4S — CID 122490560

IUPAC[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C34H45N9O4S/c1-22(2)47-28-20-24(33(44)43-14-12-25(13-15-43)42-18-16-41(5)17-19-42)10-11-26(28)38-34-39-31-30(35-21-36-31)32(40-34)37-27-8-6-7-9-29(27)48(45,46)23(3)4/h6-11,20-23,25H,12-19H2,1-5H3,(H3,35,36,37,38,39,40)
InChIKeyIEWHZHDSJXHGJE-UHFFFAOYSA-N
MW675.86 g/mol
LogP4.66
Rot. Bonds10

About [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone

[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone (PubChem CID 122490560) has the molecular formula C34H45N9O4S and a molecular weight of 675.86 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone
PubChem CID122490560
Molecular FormulaC34H45N9O4S
Molecular Weight675.86 g/mol
Exact Mass675.33
IUPAC Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1
InChIInChI=1S/C34H45N9O4S/c1-22(2)47-28-20-24(33(44)43-14-12-25(13-15-43)42-18-16-41(5)17-19-42)10-11-26(28)38-34-39-31-30(35-21-36-31)32(40-34)37-27-8-6-7-9-29(27)48(45,46)23(3)4/h6-11,20-23,25H,12-19H2,1-5H3,(H3,35,36,37,38,39,40)
InChIKeyIEWHZHDSJXHGJE-UHFFFAOYSA-N
XLogP4.66
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone (CID 122490560) is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone is CC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone?
The InChIKey is IEWHZHDSJXHGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O4S/c1-22(2)47-28-20-24(33(44)43-14-12-25(13-15-43)42-18-16-41(5)17-19-42)10-11-26(28)38-34-39-31-30(35-21-36-31)32(40-34)37-27-8-6-7-9-29(27)48(45,46)23(3)4/h6-11,20-23,25H,12-19H2,1-5H3,(H3,35,36,37,38,39,40).
What are the key properties of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone?
[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone has a molecular weight of 675.86 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[3-propan-2-yloxy-4-[[6-(2-propan-2-ylsulfonylanilino)-7H-purin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 122490560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).