2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C31H41N7O2 — CID 123151554

IUPAC2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1cc(Nc2cc(N3CCCC(CCC)CC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N
InChIInChI=1S/C31H41N7O2/c1-4-7-22-8-6-14-38(15-13-22)29-18-28(35-25-11-12-27(33)24(16-25)19-32)36-31(37-29)23-9-5-10-26(17-23)40-20-30(39)34-21(2)3/h5,9-12,16-19,21-22,32H,4,6-8,13-15,20,33H2,1-3H3,(H,34,39)(H,35,36,37)/b32-19+
InChIKeyPXKOSCOHOLJZDQ-BIZUNTBRSA-N
MW543.72 g/mol
LogP5.78
Rot. Bonds11

About 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 123151554) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID123151554
Molecular FormulaC31H41N7O2
Molecular Weight543.72 g/mol
Exact Mass543.33
IUPAC Name2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1cc(Nc2cc(N3CCCC(CCC)CC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N
InChIInChI=1S/C31H41N7O2/c1-4-7-22-8-6-14-38(15-13-22)29-18-28(35-25-11-12-27(33)24(16-25)19-32)36-31(37-29)23-9-5-10-26(17-23)40-20-30(39)34-21(2)3/h5,9-12,16-19,21-22,32H,4,6-8,13-15,20,33H2,1-3H3,(H,34,39)(H,35,36,37)/b32-19+
InChIKeyPXKOSCOHOLJZDQ-BIZUNTBRSA-N
XLogP5.78
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123854750
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 144945034
2-[3-[4-(diethylamino)-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 167297965
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide
CID 145220296
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
tert-butyl N-[2-methanimidoyl-4-[2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]oxyphenyl]carbamate
CID 167082330
2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 90095162
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
2-[3-[4-(4-amino-3-methanimidoylanilino)-5-methylpyrimidin-2-yl]-5-fluorophenoxy]-N-cyclopropylacetamide
CID 153205189
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
CID 145220329
tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 90095654

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 123151554) is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is [H]/N=C/c1cc(Nc2cc(N3CCCC(CCC)CC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N.
What is the InChIKey of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is PXKOSCOHOLJZDQ-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-4-7-22-8-6-14-38(15-13-22)29-18-28(35-25-11-12-27(33)24(16-25)19-32)36-31(37-29)23-9-5-10-26(17-23)40-20-30(39)34-21(2)3/h5,9-12,16-19,21-22,32H,4,6-8,13-15,20,33H2,1-3H3,(H,34,39)(H,35,36,37)/b32-19+.
What are the key properties of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 543.72 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 123151554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).