[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate

C33H41N9O4S — CID 162356163

IUPAC[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3c(OS(C)(=O)=O)nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1
InChIInChI=1S/C33H41N9O4S/c1-5-28(43)41-19-9-12-27(22-41)42-30-29(36-33(42)35-23-10-7-6-8-11-23)31(46-47(4,44)45)38-32(37-30)34-24-13-15-26(16-14-24)40-20-17-25(18-21-40)39(2)3/h5-8,10-11,13-16,25,27H,1,9,12,17-22H2,2-4H3,(H,35,36)(H,34,37,38)/t27-/m0/s1
InChIKeyBWLXXOFPDPCNPB-MHZLTWQESA-N
MW659.82 g/mol
LogP4.53
Rot. Bonds10

About [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate

[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate (PubChem CID 162356163) has the molecular formula C33H41N9O4S and a molecular weight of 659.82 g/mol. Its IUPAC name is [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate.

Molecular Properties

Compound Name[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate
PubChem CID162356163
Molecular FormulaC33H41N9O4S
Molecular Weight659.82 g/mol
Exact Mass659.30
IUPAC Name[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3c(OS(C)(=O)=O)nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1
InChIInChI=1S/C33H41N9O4S/c1-5-28(43)41-19-9-12-27(22-41)42-30-29(36-33(42)35-23-10-7-6-8-11-23)31(46-47(4,44)45)38-32(37-30)34-24-13-15-26(16-14-24)40-20-17-25(18-21-40)39(2)3/h5-8,10-11,13-16,25,27H,1,9,12,17-22H2,2-4H3,(H,35,36)(H,34,37,38)/t27-/m0/s1
InChIKeyBWLXXOFPDPCNPB-MHZLTWQESA-N
XLogP4.53
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate?
The IUPAC name of [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate (CID 162356163) is [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate.
What is the SMILES notation for [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate?
The canonical SMILES for [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate is C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3c(OS(C)(=O)=O)nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4)nc32)C1.
What is the InChIKey of [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate?
The InChIKey is BWLXXOFPDPCNPB-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41N9O4S/c1-5-28(43)41-19-9-12-27(22-41)42-30-29(36-33(42)35-23-10-7-6-8-11-23)31(46-47(4,44)45)38-32(37-30)34-24-13-15-26(16-14-24)40-20-17-25(18-21-40)39(2)3/h5-8,10-11,13-16,25,27H,1,9,12,17-22H2,2-4H3,(H,35,36)(H,34,37,38)/t27-/m0/s1.
What are the key properties of [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate?
[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate has a molecular weight of 659.82 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-6-yl] methanesulfonate is sourced from PubChem (CID 162356163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).