2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C27H26ClN7O2 — CID 11670791

IUPAC2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C27H26ClN7O2/c1-32-15-29-11-22(32)24-23-25(31-35(24)14-18-8-9-30-21-7-6-19(28)10-20(18)21)33(12-16-2-3-16)27(37)34(26(23)36)13-17-4-5-17/h6-11,15-17H,2-5,12-14H2,1H3
InChIKeyLTQJNQDKHOMARK-UHFFFAOYSA-N
MW516.01 g/mol
LogP3.83
Rot. Bonds7

About 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 11670791) has the molecular formula C27H26ClN7O2 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID11670791
Molecular FormulaC27H26ClN7O2
Molecular Weight516.01 g/mol
Exact Mass515.18
IUPAC Name2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C27H26ClN7O2/c1-32-15-29-11-22(32)24-23-25(31-35(24)14-18-8-9-30-21-7-6-19(28)10-20(18)21)33(12-16-2-3-16)27(37)34(26(23)36)13-17-4-5-17/h6-11,15-17H,2-5,12-14H2,1H3
InChIKeyLTQJNQDKHOMARK-UHFFFAOYSA-N
XLogP3.83
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 11670791) is 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.
What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is LTQJNQDKHOMARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O2/c1-32-15-29-11-22(32)24-23-25(31-35(24)14-18-8-9-30-21-7-6-19(28)10-20(18)21)33(12-16-2-3-16)27(37)34(26(23)36)13-17-4-5-17/h6-11,15-17H,2-5,12-14H2,1H3.
What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(6-chloroquinolin-4-yl)methyl]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 516.01 g/mol, XLogP of 3.83, 7 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]-5,7-bis(cyclopropylmethyl)-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 11670791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).