4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide

C26H29N7O2 — CID 91518893

IUPAC4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
SMILESCOC[C@@H](Nc1ncnc2nc(-c3ccc(NC(=O)C=CCN(C)C)cc3)[nH]c12)c1ccccc1
InChIInChI=1S/C26H29N7O2/c1-33(2)15-7-10-22(34)29-20-13-11-19(12-14-20)24-31-23-25(27-17-28-26(23)32-24)30-21(16-35-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)/t21-/m1/s1
InChIKeyWAWYSFNWMJYQKC-OAQYLSRUSA-N
MW471.57 g/mol
LogP3.88
Rot. Bonds10

About 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide (PubChem CID 91518893) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
PubChem CID91518893
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
SMILESCOC[C@@H](Nc1ncnc2nc(-c3ccc(NC(=O)C=CCN(C)C)cc3)[nH]c12)c1ccccc1
InChIInChI=1S/C26H29N7O2/c1-33(2)15-7-10-22(34)29-20-13-11-19(12-14-20)24-31-23-25(27-17-28-26(23)32-24)30-21(16-35-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)/t21-/m1/s1
InChIKeyWAWYSFNWMJYQKC-OAQYLSRUSA-N
XLogP3.88
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
CID 59322649
4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide
CID 91059330
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 90947863
(E)-N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 59322575
(E)-4-(dimethylamino)-N-[3-[4-[(2-hydroxy-1-phenylethyl)amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 68593347
(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 46212974
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-[3-[6-chloro-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 90976956
(E)-N-[3-[4-[[(1S)-1-(4-chlorophenyl)-2-[(3-fluorophenyl)methoxy]ethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 59322520
N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 59322515
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide (CID 91518893) is 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide is COC[C@@H](Nc1ncnc2nc(-c3ccc(NC(=O)C=CCN(C)C)cc3)[nH]c12)c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?
The InChIKey is WAWYSFNWMJYQKC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-33(2)15-7-10-22(34)29-20-13-11-19(12-14-20)24-31-23-25(27-17-28-26(23)32-24)30-21(16-35-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,34)(H2,27,28,30,31,32)/t21-/m1/s1.
What are the key properties of 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?
4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide has a molecular weight of 471.57 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide is sourced from PubChem (CID 91518893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).