6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C25H25FN6OS — CID 137101132

About 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101132) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 137101132
• Molecular Formula: C25H25FN6OS
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.18
• IUPAC Name: 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• SMILES: Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3sccc3F)C2)C(=O)N4)ccn1
• InChI: InChI=1S/C25H25FN6OS/c1-15-9-16(4-6-27-15)24-19-10-17-12-32(25(33)28-21(17)11-22(19)29-30-24)18-3-2-7-31(13-18)14-23-20(26)5-8-34-23/h4-6,8-11,18H,2-3,7,12-14H2,1H3,(H,28,33)(H,29,30)/t18-/m1/s1
• InChIKey: NRORXKCCQOIXJH-GOSISDBHSA-N
• XLogP: 5.15
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The IUPAC name of 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101132) is 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

What is the SMILES notation for 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The canonical SMILES for 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3sccc3F)C2)C(=O)N4)ccn1.

What is the InChIKey of 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The InChIKey is NRORXKCCQOIXJH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25FN6OS/c1-15-9-16(4-6-27-15)24-19-10-17-12-32(25(33)28-21(17)11-22(19)29-30-24)18-3-2-7-31(13-18)14-23-20(26)5-8-34-23/h4-6,8-11,18H,2-3,7,12-14H2,1H3,(H,28,33)(H,29,30)/t18-/m1/s1.

What are the key properties of 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 476.58 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-[(3-fluorothiophen-2-yl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).