5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine

C27H40N6 — CID 122686450

IUPAC5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
SMILESCCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCCC3)ccc1-2
InChIInChI=1S/C27H40N6/c1-2-3-14-29-27-31-17-25-24-13-8-19(16-30-22-6-4-5-7-22)15-20(24)18-33(26(25)32-27)23-11-9-21(28)10-12-23/h8,13,15,17,21-23,30H,2-7,9-12,14,16,18,28H2,1H3,(H,29,31,32)
InChIKeyDYVVCWFYAKHAJQ-UHFFFAOYSA-N
MW448.66 g/mol
LogP4.98
Rot. Bonds8

About 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine

5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine (PubChem CID 122686450) has the molecular formula C27H40N6 and a molecular weight of 448.66 g/mol. Its IUPAC name is 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
PubChem CID122686450
Molecular FormulaC27H40N6
Molecular Weight448.66 g/mol
Exact Mass448.33
IUPAC Name5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
SMILESCCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCCC3)ccc1-2
InChIInChI=1S/C27H40N6/c1-2-3-14-29-27-31-17-25-24-13-8-19(16-30-22-6-4-5-7-22)15-20(24)18-33(26(25)32-27)23-11-9-21(28)10-12-23/h8,13,15,17,21-23,30H,2-7,9-12,14,16,18,28H2,1H3,(H,29,31,32)
InChIKeyDYVVCWFYAKHAJQ-UHFFFAOYSA-N
XLogP4.98
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine with MolForge

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Related Compounds

[4-[3-(butylamino)-8-chloro-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamic acid
CID 122686449
3-(butylamino)-5-[4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]cyclohexyl]-6H-pyrimido[4,5-c]isoquinoline-8-carbaldehyde
CID 122695859
tert-butyl 2-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]acetate
CID 153017691
tert-butyl N-[4-[3-(butylamino)-8-ethenyl-6H-pyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695904
N-[[4-[(Z)-1-(butylamino)ethenyliminomethyl]-2-cyclohexyl-3-methyl-1H-isoquinolin-7-yl]methyl]cyclohexanamine
CID 145187251
tert-butyl N-[4-[3-(butylamino)-8-[(cyclohexylamino)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]cyclohexyl]carbamate
CID 122695854
2-N-butyl-5-[5-[(tert-butylamino)methyl]-2-pyridinyl]-4-N-cyclohexylpyrimidine-2,4-diamine
CID 123494543
2-N-butyl-4-N-cyclohexyl-5-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 118449962
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol
CID 144944295
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
N-[(4-butylphenyl)methyl]cyclohexanamine
CID 70837938

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The IUPAC name of 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine (CID 122686450) is 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The canonical SMILES for 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine is CCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCCC3)ccc1-2.
What is the InChIKey of 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The InChIKey is DYVVCWFYAKHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6/c1-2-3-14-29-27-31-17-25-24-13-8-19(16-30-22-6-4-5-7-22)15-20(24)18-33(26(25)32-27)23-11-9-21(28)10-12-23/h8,13,15,17,21-23,30H,2-7,9-12,14,16,18,28H2,1H3,(H,29,31,32).
What are the key properties of 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine has a molecular weight of 448.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminocyclohexyl)-N-butyl-8-[(cyclopentylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine is sourced from PubChem (CID 122686450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).