4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide

C33H35N9O3 — CID 86764188

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C33H35N9O3/c1-5-8-22-16-17-35-27(19-22)38-32(44)23-12-14-24(15-13-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-10-6-9-25(20-26)40(4)28(43)11-7-18-39(2)3/h6-7,9-17,19-21H,5,8,18H2,1-4H3,(H2,34,36,37)(H,35,38,44)/b11-7+
InChIKeyLTIYKABUPGPLAW-YRNVUSSQSA-N
MW605.70 g/mol
LogP3.83
Rot. Bonds10

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 86764188) has the molecular formula C33H35N9O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID86764188
Molecular FormulaC33H35N9O3
Molecular Weight605.70 g/mol
Exact Mass605.29
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C33H35N9O3/c1-5-8-22-16-17-35-27(19-22)38-32(44)23-12-14-24(15-13-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-10-6-9-25(20-26)40(4)28(43)11-7-18-39(2)3/h6-7,9-17,19-21H,5,8,18H2,1-4H3,(H2,34,36,37)(H,35,38,44)/b11-7+
InChIKeyLTIYKABUPGPLAW-YRNVUSSQSA-N
XLogP3.83
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 86764188) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is LTIYKABUPGPLAW-YRNVUSSQSA-N. The full InChI is InChI=1S/C33H35N9O3/c1-5-8-22-16-17-35-27(19-22)38-32(44)23-12-14-24(15-13-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-10-6-9-25(20-26)40(4)28(43)11-7-18-39(2)3/h6-7,9-17,19-21H,5,8,18H2,1-4H3,(H2,34,36,37)(H,35,38,44)/b11-7+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 605.70 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 86764188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).