2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

C27H32N6O3 — CID 166026367

IUPAC2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
SMILESC/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)ncc1-c1ccc(OC)cc1
InChIInChI=1S/C27H32N6O3/c1-27(2,3)33-24(34)17-36-22-8-6-7-19(13-22)25-30-16-23(18-9-11-21(35-5)12-10-18)26(32-25)31-20(14-28)15-29-4/h6-16H,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b20-14+,29-15+
InChIKeyYOGNCBNEQZFGKP-GPSLZTBTSA-N
MW488.59 g/mol
LogP4.03
Rot. Bonds9

About 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 166026367) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
PubChem CID166026367
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
SMILESC/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)ncc1-c1ccc(OC)cc1
InChIInChI=1S/C27H32N6O3/c1-27(2,3)33-24(34)17-36-22-8-6-7-19(13-22)25-30-16-23(18-9-11-21(35-5)12-10-18)26(32-25)31-20(14-28)15-29-4/h6-16H,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b20-14+,29-15+
InChIKeyYOGNCBNEQZFGKP-GPSLZTBTSA-N
XLogP4.03
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[[(E)-1-amino-3-ethyliminoprop-1-en-2-yl]amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 166026359
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-(2-methoxyethoxy)quinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384308
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384198
2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
CID 153384179
N-tert-butyl-2-[3-[6-methoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 153384256
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
CID 166026366
2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220340
N-tert-butyl-2-[3-[7-fluoro-6-methoxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 151257628
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595
N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150772522
2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220387
N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
CID 152591969

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide (CID 166026367) is 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is C/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)ncc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?
The InChIKey is YOGNCBNEQZFGKP-GPSLZTBTSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-27(2,3)33-24(34)17-36-22-8-6-7-19(13-22)25-30-16-23(18-9-11-21(35-5)12-10-18)26(32-25)31-20(14-28)15-29-4/h6-16H,17,28H2,1-5H3,(H,33,34)(H,30,31,32)/b20-14+,29-15+.
What are the key properties of 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide?
2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 488.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-(4-methoxyphenyl)pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 166026367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).