5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C27H25FN6O2 — CID 178058862

IUPAC5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESC=C/C=C\C(=C(/C)N)N(N)c1c(-c2ccc(F)c(C)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C27H25FN6O2/c1-4-5-10-22(17(3)29)34(30)25-24(18-11-12-21(28)16(2)13-18)32-27(36)33(26(25)35)23-15-31-14-19-8-6-7-9-20(19)23/h4-15H,1,29-30H2,2-3H3,(H,32,36)/b10-5-,22-17-
InChIKeyQVCBBJNYFUFJQB-LEAVUFBUSA-N
MW484.54 g/mol
LogP3.80
Rot. Bonds6

About 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058862) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058862
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESC=C/C=C\C(=C(/C)N)N(N)c1c(-c2ccc(F)c(C)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C27H25FN6O2/c1-4-5-10-22(17(3)29)34(30)25-24(18-11-12-21(28)16(2)13-18)32-27(36)33(26(25)35)23-15-31-14-19-8-6-7-9-20(19)23/h4-15H,1,29-30H2,2-3H3,(H,32,36)/b10-5-,22-17-
InChIKeyQVCBBJNYFUFJQB-LEAVUFBUSA-N
XLogP3.80
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058862) is 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is C=C/C=C\C(=C(/C)N)N(N)c1c(-c2ccc(F)c(C)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is QVCBBJNYFUFJQB-LEAVUFBUSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-4-5-10-22(17(3)29)34(30)25-24(18-11-12-21(28)16(2)13-18)32-27(36)33(26(25)35)23-15-31-14-19-8-6-7-9-20(19)23/h4-15H,1,29-30H2,2-3H3,(H,32,36)/b10-5-,22-17-.
What are the key properties of 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 484.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]amino]-6-(4-fluoro-3-methylphenyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).