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

C26H28N6OS — CID 137101284

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H28N6OS/c1-16-8-19(5-6-27-16)25-22-10-20-13-32(26(33)28-23(20)11-24(22)29-30-25)21-4-3-7-31(14-21)12-18-9-17(2)34-15-18/h5-6,8-11,15,21H,3-4,7,12-14H2,1-2H3,(H,28,33)(H,29,30)/t21-/m1/s1
InChIKeyFCKJETZFZAFALZ-OAQYLSRUSA-N
MW472.62 g/mol
LogP5.32
Rot. Bonds4

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

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101284) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101284
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H28N6OS/c1-16-8-19(5-6-27-16)25-22-10-20-13-32(26(33)28-23(20)11-24(22)29-30-25)21-4-3-7-31(14-21)12-18-9-17(2)34-15-18/h5-6,8-11,15,21H,3-4,7,12-14H2,1-2H3,(H,28,33)(H,29,30)/t21-/m1/s1
InChIKeyFCKJETZFZAFALZ-OAQYLSRUSA-N
XLogP5.32
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ko-947
CID 136653617
N-[2-(7-methyl-1H-indazol-5-yl)-1-quinolin-2-ylethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11226747
N-[2-(7-methyl-1H-indazol-5-yl)-1-pyridin-2-ylethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11295168
N-[2-(7-methyl-1H-indazol-5-yl)-1-(6-methyl-2-pyridinyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11341430
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(thiophen-3-ylmethyl)urea
CID 92044791
3-methyl-1-piperidin-4-yl-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 162659728
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044657
1-(1-benzothiophen-3-ylmethyl)-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044807
US9624228, Example 302
CID 136952421
US9624228, Example 322
CID 136952431
US9624228, Example 319
CID 136952441
US9624228, Example 321
CID 136952448

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101284) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3csc(C)c3)C2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is FCKJETZFZAFALZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-16-8-19(5-6-27-16)25-22-10-20-13-32(26(33)28-23(20)11-24(22)29-30-25)21-4-3-7-31(14-21)12-18-9-17(2)34-15-18/h5-6,8-11,15,21H,3-4,7,12-14H2,1-2H3,(H,28,33)(H,29,30)/t21-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 472.62 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).