2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one

C24H22ClN7OS — CID 10005857

IUPAC2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one
SMILESCn1cncc1-c1c2c(=S)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C24H22ClN7OS/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(33)30(2)23(20)34)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyFOSBPPDZQFIBKJ-UHFFFAOYSA-N
MW492.01 g/mol
LogP4.33
Rot. Bonds5

About 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 10005857) has the molecular formula C24H22ClN7OS and a molecular weight of 492.01 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one
PubChem CID10005857
Molecular FormulaC24H22ClN7OS
Molecular Weight492.01 g/mol
Exact Mass491.13
IUPAC Name2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one
SMILESCn1cncc1-c1c2c(=S)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C24H22ClN7OS/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(33)30(2)23(20)34)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyFOSBPPDZQFIBKJ-UHFFFAOYSA-N
XLogP4.33
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one (CID 10005857) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one is Cn1cncc1-c1c2c(=S)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.
What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is FOSBPPDZQFIBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7OS/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(33)30(2)23(20)34)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one?
2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 492.01 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 10005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).