10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione

C20H22FN5O2S — CID 139810493

IUPAC10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione
SMILESCSc1nc2c(c(=O)[nH]1)c(=O)c1cc(F)c(N3CCN(C)CC3)cc1n2C1CC1
InChIInChI=1S/C20H22FN5O2S/c1-24-5-7-25(8-6-24)15-10-14-12(9-13(15)21)17(27)16-18(26(14)11-3-4-11)22-20(29-2)23-19(16)28/h9-11H,3-8H2,1-2H3,(H,22,23,28)
InChIKeyDVUXZBQYNWGOLX-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.19
Rot. Bonds3

About 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione

10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 139810493) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione
PubChem CID139810493
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione
SMILESCSc1nc2c(c(=O)[nH]1)c(=O)c1cc(F)c(N3CCN(C)CC3)cc1n2C1CC1
InChIInChI=1S/C20H22FN5O2S/c1-24-5-7-25(8-6-24)15-10-14-12(9-13(15)21)17(27)16-18(26(14)11-3-4-11)22-20(29-2)23-19(16)28/h9-11H,3-8H2,1-2H3,(H,22,23,28)
InChIKeyDVUXZBQYNWGOLX-UHFFFAOYSA-N
XLogP2.19
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione (CID 139810493) is 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione is CSc1nc2c(c(=O)[nH]1)c(=O)c1cc(F)c(N3CCN(C)CC3)cc1n2C1CC1.
What is the InChIKey of 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is DVUXZBQYNWGOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-24-5-7-25(8-6-24)15-10-14-12(9-13(15)21)17(27)16-18(26(14)11-3-4-11)22-20(29-2)23-19(16)28/h9-11H,3-8H2,1-2H3,(H,22,23,28).
What are the key properties of 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione?
10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 415.49 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopropyl-7-fluoro-8-(4-methylpiperazin-1-yl)-2-methylsulfanyl-3H-pyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 139810493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).