4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide

C26H28N6O3 — CID 91059330

IUPAC4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide
SMILESCOC[C@@H](Nc1ncnc2oc(-c3ccc(NC(=O)C=CCN(C)C)cc3)nc12)c1ccccc1
InChIInChI=1S/C26H28N6O3/c1-32(2)15-7-10-22(33)29-20-13-11-19(12-14-20)25-31-23-24(27-17-28-26(23)35-25)30-21(16-34-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,33)(H,27,28,30)/t21-/m1/s1
InChIKeyUXZLVBQMADWQFM-OAQYLSRUSA-N
MW472.55 g/mol
LogP4.14
Rot. Bonds10

About 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide (PubChem CID 91059330) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide
PubChem CID91059330
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide
SMILESCOC[C@@H](Nc1ncnc2oc(-c3ccc(NC(=O)C=CCN(C)C)cc3)nc12)c1ccccc1
InChIInChI=1S/C26H28N6O3/c1-32(2)15-7-10-22(33)29-20-13-11-19(12-14-20)25-31-23-24(27-17-28-26(23)35-25)30-21(16-34-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,33)(H,27,28,30)/t21-/m1/s1
InChIKeyUXZLVBQMADWQFM-OAQYLSRUSA-N
XLogP4.14
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
CID 91518893
(E)-4-(dimethylamino)-N-[4-[6-[[(1S)-2-methoxy-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
CID 59322649
(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-[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
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
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
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
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-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide
CID 161160481
(E)-N-[4-[3-[1-[(3-cyclopropyl-4-pyridin-2-yl-2H-pyrrol-5-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159045821

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide?
The IUPAC name of 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) is 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide is COC[C@@H](Nc1ncnc2oc(-c3ccc(NC(=O)C=CCN(C)C)cc3)nc12)c1ccccc1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide?
The InChIKey is UXZLVBQMADWQFM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-32(2)15-7-10-22(33)29-20-13-11-19(12-14-20)25-31-23-24(27-17-28-26(23)35-25)30-21(16-34-3)18-8-5-4-6-9-18/h4-14,17,21H,15-16H2,1-3H3,(H,29,33)(H,27,28,30)/t21-/m1/s1.
What are the key properties of 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide?
4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[7-[[(1S)-2-methoxy-1-phenylethyl]amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]phenyl]but-2-enamide is sourced from PubChem (CID 91059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).