N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

C63H76N18O5 — CID 158025592

IUPACN-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc21
InChIInChI=1S/C32H40N10O2.C31H36N8O3/c1-21(2)42-20-34-28-29(38-32(39-30(28)42)41-17-6-8-23(33)19-41)36-25-9-5-10-26(18-25)37-31(44)22-12-14-24(15-13-22)35-27(43)11-7-16-40(3)4;1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40/h5,7,9-15,18,20-21,23H,6,8,16-17,19,33H2,1-4H3,(H,35,43)(H,37,44)(H,36,38,39);4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37)/b11-7+;
InChIKeyFGOMVQCVCOVXEF-RVDQCCQOSA-N
MW1165.42 g/mol
LogP9.66
Rot. Bonds20

About N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 158025592) has the molecular formula C63H76N18O5 and a molecular weight of 1165.42 g/mol. Its IUPAC name is N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID158025592
Molecular FormulaC63H76N18O5
Molecular Weight1165.42 g/mol
Exact Mass1164.62
IUPAC NameN-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc21
InChIInChI=1S/C32H40N10O2.C31H36N8O3/c1-21(2)42-20-34-28-29(38-32(39-30(28)42)41-17-6-8-23(33)19-41)36-25-9-5-10-26(18-25)37-31(44)22-12-14-24(15-13-22)35-27(43)11-7-16-40(3)4;1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40/h5,7,9-15,18,20-21,23H,6,8,16-17,19,33H2,1-4H3,(H,35,43)(H,37,44)(H,36,38,39);4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37)/b11-7+;
InChIKeyFGOMVQCVCOVXEF-RVDQCCQOSA-N
XLogP9.66
TPSA283.63 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.42
LogP ≤ 59.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 158025592) is N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc21.
What is the InChIKey of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is FGOMVQCVCOVXEF-RVDQCCQOSA-N. The full InChI is InChI=1S/C32H40N10O2.C31H36N8O3/c1-21(2)42-20-34-28-29(38-32(39-30(28)42)41-17-6-8-23(33)19-41)36-25-9-5-10-26(18-25)37-31(44)22-12-14-24(15-13-22)35-27(43)11-7-16-40(3)4;1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40/h5,7,9-15,18,20-21,23H,6,8,16-17,19,33H2,1-4H3,(H,35,43)(H,37,44)(H,36,38,39);4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37)/b11-7+;.
What are the key properties of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 1165.42 g/mol, XLogP of 9.66, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 158025592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).