N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine

C29H41N7O3 — CID 145275163

IUPACN-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
SMILESCC.CN.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OC)cc1)c1c(N)ncnc1NC1CCC(O)CC1
InChIInChI=1S/C26H30N6O3.C2H6.CH5N/c1-35-21-5-3-2-4-20(21)26(34)29-14-16-6-8-17(9-7-16)23(27)22-24(28)30-15-31-25(22)32-18-10-12-19(33)13-11-18;2*1-2/h2-9,15,18-19,27,33H,10-14H2,1H3,(H,29,34)(H3,28,30,31,32);1-2H3;2H2,1H3/b27-23+;;
InChIKeyIAIYELMVOUYYGE-AORMABMESA-N
MW535.69 g/mol
LogP3.73
Rot. Bonds8

About N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine

N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine (PubChem CID 145275163) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine.

Molecular Properties

Compound NameN-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
PubChem CID145275163
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC NameN-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
SMILESCC.CN.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OC)cc1)c1c(N)ncnc1NC1CCC(O)CC1
InChIInChI=1S/C26H30N6O3.C2H6.CH5N/c1-35-21-5-3-2-4-20(21)26(34)29-14-16-6-8-17(9-7-16)23(27)22-24(28)30-15-31-25(22)32-18-10-12-19(33)13-11-18;2*1-2/h2-9,15,18-19,27,33H,10-14H2,1H3,(H,29,34)(H3,28,30,31,32);1-2H3;2H2,1H3/b27-23+;;
InChIKeyIAIYELMVOUYYGE-AORMABMESA-N
XLogP3.73
TPSA172.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidoyl]phenyl]methyl]-2-ethoxybenzamide;ethane;ethanimine;(2Z,4Z)-hexa-2,4-diene
CID 145275186
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 167227211
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
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-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
N-[[4-(6-amino-9-cyclopentyl-8-oxopurin-7-yl)phenyl]methyl]-2-methoxybenzamide
CID 163925385
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-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine?
The IUPAC name of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine (CID 145275163) is N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine.
What is the SMILES notation for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine?
The canonical SMILES for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine is CC.CN.[H]/N=C(\c1ccc(CNC(=O)c2ccccc2OC)cc1)c1c(N)ncnc1NC1CCC(O)CC1.
What is the InChIKey of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine?
The InChIKey is IAIYELMVOUYYGE-AORMABMESA-N. The full InChI is InChI=1S/C26H30N6O3.C2H6.CH5N/c1-35-21-5-3-2-4-20(21)26(34)29-14-16-6-8-17(9-7-16)23(27)22-24(28)30-15-31-25(22)32-18-10-12-19(33)13-11-18;2*1-2/h2-9,15,18-19,27,33H,10-14H2,1H3,(H,29,34)(H3,28,30,31,32);1-2H3;2H2,1H3/b27-23+;;.
What are the key properties of N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine?
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine has a molecular weight of 535.69 g/mol, XLogP of 3.73, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine is sourced from PubChem (CID 145275163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).