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

C27H22F3N7O4S — CID 73438007

IUPAC9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H22F3N7O4S/c1-42(40,41)22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39)
InChIKeyDSXPSGRWGYOUKM-UHFFFAOYSA-N
MW597.58 g/mol
LogP2.52
Rot. Bonds4

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

9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438007) has the molecular formula C27H22F3N7O4S and a molecular weight of 597.58 g/mol. Its IUPAC name is 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438007
Molecular FormulaC27H22F3N7O4S
Molecular Weight597.58 g/mol
Exact Mass597.14
IUPAC Name9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H22F3N7O4S/c1-42(40,41)22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39)
InChIKeyDSXPSGRWGYOUKM-UHFFFAOYSA-N
XLogP2.52
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438007) is 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is DSXPSGRWGYOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O4S/c1-42(40,41)22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39).
What are the key properties of 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 597.58 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).