[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone

C32H41N9O4S — CID 122490566

IUPAC[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1
InChIInChI=1S/C32H41N9O4S/c1-21(2)45-26-19-22(31(42)41-13-11-23(12-14-41)40-17-15-39(3)16-18-40)9-10-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-7-5-6-8-27(25)46(4,43)44/h5-10,19-21,23H,11-18H2,1-4H3,(H3,33,34,35,36,37,38)
InChIKeyOUQWLMGAOZSHGI-UHFFFAOYSA-N
MW647.81 g/mol
LogP3.88
Rot. Bonds9

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

[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone (PubChem CID 122490566) has the molecular formula C32H41N9O4S and a molecular weight of 647.81 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone
PubChem CID122490566
Molecular FormulaC32H41N9O4S
Molecular Weight647.81 g/mol
Exact Mass647.30
IUPAC Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1
InChIInChI=1S/C32H41N9O4S/c1-21(2)45-26-19-22(31(42)41-13-11-23(12-14-41)40-17-15-39(3)16-18-40)9-10-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-7-5-6-8-27(25)46(4,43)44/h5-10,19-21,23H,11-18H2,1-4H3,(H3,33,34,35,36,37,38)
InChIKeyOUQWLMGAOZSHGI-UHFFFAOYSA-N
XLogP3.88
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.81
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone (CID 122490566) is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone is CC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone?
The InChIKey is OUQWLMGAOZSHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4S/c1-21(2)45-26-19-22(31(42)41-13-11-23(12-14-41)40-17-15-39(3)16-18-40)9-10-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-7-5-6-8-27(25)46(4,43)44/h5-10,19-21,23H,11-18H2,1-4H3,(H3,33,34,35,36,37,38).
What are the key properties of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone?
[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone has a molecular weight of 647.81 g/mol, XLogP of 3.88, 9 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]-[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]methanone is sourced from PubChem (CID 122490566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).