3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

C25H31N7O2 — CID 89045096

IUPAC3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
SMILESC=CNc1ccc(N(C)C)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C
InChIInChI=1S/C25H31N7O2/c1-8-27-17-11-12-21(32(6)7)30-22(17)23(26)28-18-13-16(10-9-15(18)2)24(33)29-20-14-19(34-31-20)25(3,4)5/h8-14,27H,1H2,2-7H3,(H2,26,28)(H,29,31,33)
InChIKeyZGCCNZRCQOCOJD-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.59
Rot. Bonds7

About 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (PubChem CID 89045096) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
PubChem CID89045096
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
SMILESC=CNc1ccc(N(C)C)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C
InChIInChI=1S/C25H31N7O2/c1-8-27-17-11-12-21(32(6)7)30-22(17)23(26)28-18-13-16(10-9-15(18)2)24(33)29-20-14-19(34-31-20)25(3,4)5/h8-14,27H,1H2,2-7H3,(H2,26,28)(H,29,31,33)
InChIKeyZGCCNZRCQOCOJD-UHFFFAOYSA-N
XLogP4.59
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11660832
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11668884
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-methylpyridine-2-carboxamide
CID 60055686
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-methylpyridine-2-carboxamide
CID 71461137
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035499
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035500
US8653087, III-91
CID 68035722
US8653087, III-93
CID 68035728
US8653087, III-358
CID 68036126
US8653087, III-420
CID 68036211
US8653087, III-474
CID 68036274

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The IUPAC name of 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (CID 89045096) is 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The canonical SMILES for 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is C=CNc1ccc(N(C)C)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C.
What is the InChIKey of 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
The InChIKey is ZGCCNZRCQOCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-8-27-17-11-12-21(32(6)7)30-22(17)23(26)28-18-13-16(10-9-15(18)2)24(33)29-20-14-19(34-31-20)25(3,4)5/h8-14,27H,1H2,2-7H3,(H2,26,28)(H,29,31,33).
What are the key properties of 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?
3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide has a molecular weight of 461.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[6-(dimethylamino)-3-(ethenylamino)-2-pyridinyl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 89045096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).