1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

C53H51F2N13O3 — CID 138728151

About 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one

1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (PubChem CID 138728151) has the molecular formula C53H51F2N13O3 and a molecular weight of 956.08 g/mol. Its IUPAC name is 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 138728151
• Molecular Formula: C53H51F2N13O3
• Molecular Weight: 956.08 g/mol
• Exact Mass: 955.42
• IUPAC Name: 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
• SMILES: Cc1cc(-c2nn(COc3ncc(-c4n[nH]c5cc6c(cc45)CN([C@@H]4CCCN(Cc5ccccc5)C4)C(=O)N6)cn3)c3cc4c(cc23)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)N4)ccn1
• InChI: InChI=1S/C53H51F2N13O3/c1-32-18-34(14-15-56-32)50-41-20-36-27-67(39-11-7-17-65(29-39)30-42-43(54)12-5-13-44(42)55)53(70)60-46(36)22-48(41)68(63-50)31-71-51-57-23-37(24-58-51)49-40-19-35-26-66(52(69)59-45(35)21-47(40)61-62-49)38-10-6-16-64(28-38)25-33-8-3-2-4-9-33/h2-5,8-9,12-15,18-24,38-39H,6-7,10-11,16-17,25-31H2,1H3,(H,59,69)(H,60,70)(H,61,62)/t38-,39-/m1/s1
• InChIKey: HAIOOFORKJTKIP-LJEWAXOPSA-N
• XLogP: 9.08
• TPSA: 165.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.08
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one (CID 138728151) is 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one.

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

The canonical SMILES for 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2nn(COc3ncc(-c4n[nH]c5cc6c(cc45)CN([C@@H]4CCCN(Cc5ccccc5)C4)C(=O)N6)cn3)c3cc4c(cc23)CN([C@@H]2CCCN(Cc3c(F)cccc3F)C2)C(=O)N4)ccn1.

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

The InChIKey is HAIOOFORKJTKIP-LJEWAXOPSA-N. The full InChI is InChI=1S/C53H51F2N13O3/c1-32-18-34(14-15-56-32)50-41-20-36-27-67(39-11-7-17-65(29-39)30-42-43(54)12-5-13-44(42)55)53(70)60-46(36)22-48(41)68(63-50)31-71-51-57-23-37(24-58-51)49-40-19-35-26-66(52(69)59-45(35)21-47(40)61-62-49)38-10-6-16-64(28-38)25-33-8-3-2-4-9-33/h2-5,8-9,12-15,18-24,38-39H,6-7,10-11,16-17,25-31H2,1H3,(H,59,69)(H,60,70)(H,61,62)/t38-,39-/m1/s1.

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

1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 956.08 g/mol, XLogP of 9.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[6-[(3R)-1-benzylpiperidin-3-yl]-7-oxo-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-3-yl]pyrimidin-2-yl]oxymethyl]-6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 138728151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).