N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene

C36H51N7O2 — CID 145275186

IUPACN-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OCC)cc1)c1c(N)ncnc1NC1CCCC1.[H]/N=C/C
InChIInChI=1S/C26H30N6O2.C6H10.C2H5N.C2H6/c1-2-34-21-10-6-5-9-20(21)26(33)29-15-17-11-13-18(14-12-17)23(27)22-24(28)30-16-31-25(22)32-19-7-3-4-8-19;1-3-5-6-4-2;1-2-3;1-2/h5-6,9-14,16,19,27H,2-4,7-8,15H2,1H3,(H,29,33)(H3,28,30,31,32);3-6H,1-2H3;2-3H,1H3;1-2H3/b27-23+;5-3-,6-4-;3-2+;
InChIKeyCAEWZDWKUTVLHU-QFNUVGDZSA-N
MW613.85 g/mol
LogP7.98
Rot. Bonds10

About N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene

N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene (PubChem CID 145275186) has the molecular formula C36H51N7O2 and a molecular weight of 613.85 g/mol. Its IUPAC name is N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound NameN-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
PubChem CID145275186
Molecular FormulaC36H51N7O2
Molecular Weight613.85 g/mol
Exact Mass613.41
IUPAC NameN-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CC.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OCC)cc1)c1c(N)ncnc1NC1CCCC1.[H]/N=C/C
InChIInChI=1S/C26H30N6O2.C6H10.C2H5N.C2H6/c1-2-34-21-10-6-5-9-20(21)26(33)29-15-17-11-13-18(14-12-17)23(27)22-24(28)30-16-31-25(22)32-19-7-3-4-8-19;1-3-5-6-4-2;1-2-3;1-2/h5-6,9-14,16,19,27H,2-4,7-8,15H2,1H3,(H,29,33)(H3,28,30,31,32);3-6H,1-2H3;2-3H,1H3;1-2H3/b27-23+;5-3-,6-4-;3-2+;
InChIKeyCAEWZDWKUTVLHU-QFNUVGDZSA-N
XLogP7.98
TPSA149.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 57.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 163686656
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine
CID 145275108
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 167227211
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[4-[4-amino-6-[(3-hydroxycyclopentyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxynaphthalene-1-carboxamide;(4Z)-hexa-1,4-diene;N-methylethanimine
CID 145275137
N-[[4-[[4-amino-6-(cyclopentanecarboximidoyl)pyrimidin-5-yl]amino]phenyl]methyl]-2-methoxybenzamide
CID 145275131
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene (CID 145275186) is N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.CC.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OCC)cc1)c1c(N)ncnc1NC1CCCC1.[H]/N=C/C.
What is the InChIKey of N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is CAEWZDWKUTVLHU-QFNUVGDZSA-N. The full InChI is InChI=1S/C26H30N6O2.C6H10.C2H5N.C2H6/c1-2-34-21-10-6-5-9-20(21)26(33)29-15-17-11-13-18(14-12-17)23(27)22-24(28)30-16-31-25(22)32-19-7-3-4-8-19;1-3-5-6-4-2;1-2-3;1-2/h5-6,9-14,16,19,27H,2-4,7-8,15H2,1H3,(H,29,33)(H3,28,30,31,32);3-6H,1-2H3;2-3H,1H3;1-2H3/b27-23+;5-3-,6-4-;3-2+;.
What are the key properties of N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene?
N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 613.85 g/mol, XLogP of 7.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 145275186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).