N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide

C28H35N7O2 — CID 145124779

IUPACN-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC(=O)CCCC)C(N)C1
InChIInChI=1S/C28H35N7O2/c1-2-3-9-24(36)35-23-15-12-19(16-22(23)29)34-28-25(27(31)32-17-33-28)26(30)18-10-13-21(14-11-18)37-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,19,22-23,30H,2-3,9,12,15-16,29H2,1H3,(H,35,36)(H3,31,32,33,34)/b30-26+
InChIKeyXDEUHXKPJJKODI-URGPHPNLSA-N
MW501.64 g/mol
LogP4.23
Rot. Bonds10

About N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide

N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide (PubChem CID 145124779) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
PubChem CID145124779
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC NameN-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC(=O)CCCC)C(N)C1
InChIInChI=1S/C28H35N7O2/c1-2-3-9-24(36)35-23-15-12-19(16-22(23)29)34-28-25(27(31)32-17-33-28)26(30)18-10-13-21(14-11-18)37-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,19,22-23,30H,2-3,9,12,15-16,29H2,1H3,(H,35,36)(H3,31,32,33,34)/b30-26+
InChIKeyXDEUHXKPJJKODI-URGPHPNLSA-N
XLogP4.23
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
2-(5-tert-butyl-1,2-oxazol-3-yl)acetaldehyde;methanamine;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124722
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide?
The IUPAC name of N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide (CID 145124779) is N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide.
What is the SMILES notation for N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide?
The canonical SMILES for N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCC(NC(=O)CCCC)C(N)C1.
What is the InChIKey of N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide?
The InChIKey is XDEUHXKPJJKODI-URGPHPNLSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-2-3-9-24(36)35-23-15-12-19(16-22(23)29)34-28-25(27(31)32-17-33-28)26(30)18-10-13-21(14-11-18)37-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,19,22-23,30H,2-3,9,12,15-16,29H2,1H3,(H,35,36)(H3,31,32,33,34)/b30-26+.
What are the key properties of N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide?
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide has a molecular weight of 501.64 g/mol, XLogP of 4.23, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide is sourced from PubChem (CID 145124779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).