1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C26H22N6O4S — CID 90077574

IUPAC1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[H]/N=C/C(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)cc1
InChIInChI=1S/C26H22N6O4S/c1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(29-12-15)37(3,35)36/h4-14,27H,1-3H3,(H,31,33,34)/b27-14+
InChIKeyKAVPIRDPGDJTGY-MZJWZYIUSA-N
MW514.57 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077574) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077574
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILES[H]/N=C/C(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)cc1
InChIInChI=1S/C26H22N6O4S/c1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(29-12-15)37(3,35)36/h4-14,27H,1-3H3,(H,31,33,34)/b27-14+
InChIKeyKAVPIRDPGDJTGY-MZJWZYIUSA-N
XLogP3.01
TPSA151.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077574) is 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is [H]/N=C/C(C)(C)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)cc1.
What is the InChIKey of 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is KAVPIRDPGDJTGY-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H22N6O4S/c1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(29-12-15)37(3,35)36/h4-14,27H,1-3H3,(H,31,33,34)/b27-14+.
What are the key properties of 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 514.57 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-imino-2-methylpropan-2-yl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).