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

C32H40N8O4S — CID 122490568

IUPAC[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1
InChIInChI=1S/C32H40N8O4S/c1-21(2)44-26-19-22(31(41)40-17-13-23(14-18-40)39-15-7-4-8-16-39)11-12-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-9-5-6-10-27(25)45(3,42)43/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyFZDFFPFHOCVDTH-UHFFFAOYSA-N
MW632.79 g/mol
LogP5.12
Rot. Bonds9

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

[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 122490568) has the molecular formula C32H40N8O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID122490568
Molecular FormulaC32H40N8O4S
Molecular Weight632.79 g/mol
Exact Mass632.29
IUPAC Name[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)Oc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1
InChIInChI=1S/C32H40N8O4S/c1-21(2)44-26-19-22(31(41)40-17-13-23(14-18-40)39-15-7-4-8-16-39)11-12-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-9-5-6-10-27(25)45(3,42)43/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyFZDFFPFHOCVDTH-UHFFFAOYSA-N
XLogP5.12
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 122490568) is [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CC(C)Oc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2[nH]cnc2n1.
What is the InChIKey of [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FZDFFPFHOCVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4S/c1-21(2)44-26-19-22(31(41)40-17-13-23(14-18-40)39-15-7-4-8-16-39)11-12-24(26)36-32-37-29-28(33-20-34-29)30(38-32)35-25-9-5-6-10-27(25)45(3,42)43/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H3,33,34,35,36,37,38).
What are the key properties of [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 632.79 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2-methylsulfonylanilino)-7H-purin-2-yl]amino]-3-propan-2-yloxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 122490568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).