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

C27H40N6O — CID 122686448

IUPAC5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
SMILESCCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCOCC3)ccc1-2
InChIInChI=1S/C27H40N6O/c1-2-3-12-29-27-31-17-25-24-9-4-19(16-30-22-10-13-34-14-11-22)15-20(24)18-33(26(25)32-27)23-7-5-21(28)6-8-23/h4,9,15,17,21-23,30H,2-3,5-8,10-14,16,18,28H2,1H3,(H,29,31,32)
InChIKeyGEQBPHKYMKHGDF-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.21
Rot. Bonds8

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

5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine (PubChem CID 122686448) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
PubChem CID122686448
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine
SMILESCCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCOCC3)ccc1-2
InChIInChI=1S/C27H40N6O/c1-2-3-12-29-27-31-17-25-24-9-4-19(16-30-22-10-13-34-14-11-22)15-20(24)18-33(26(25)32-27)23-7-5-21(28)6-8-23/h4,9,15,17,21-23,30H,2-3,5-8,10-14,16,18,28H2,1H3,(H,29,31,32)
InChIKeyGEQBPHKYMKHGDF-UHFFFAOYSA-N
XLogP4.21
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The IUPAC name of 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine (CID 122686448) is 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The canonical SMILES for 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine is CCCCNc1ncc2c(n1)N(C1CCC(N)CC1)Cc1cc(CNC3CCOCC3)ccc1-2.
What is the InChIKey of 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
The InChIKey is GEQBPHKYMKHGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-2-3-12-29-27-31-17-25-24-9-4-19(16-30-22-10-13-34-14-11-22)15-20(24)18-33(26(25)32-27)23-7-5-21(28)6-8-23/h4,9,15,17,21-23,30H,2-3,5-8,10-14,16,18,28H2,1H3,(H,29,31,32).
What are the key properties of 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine?
5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine has a molecular weight of 464.66 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminocyclohexyl)-N-butyl-8-[(oxan-4-ylamino)methyl]-6H-pyrimido[4,5-c]isoquinolin-3-amine is sourced from PubChem (CID 122686448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).