5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

C28H26ClN7O2 — CID 70682735

IUPAC5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESCC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIInChI=1S/C28H26ClN7O2/c1-16(2)36-27(37)24-25(23-10-18(12-30)13-33(23)3)35(32-26(24)34(28(36)38)14-17-4-5-17)15-19-8-9-31-22-7-6-20(29)11-21(19)22/h6-11,13,16-17H,4-5,14-15H2,1-3H3
InChIKeyRPQJSCCEFMWOAL-UHFFFAOYSA-N
MW528.02 g/mol
LogP4.48
Rot. Bonds6

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 70682735) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID70682735
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILESCC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIInChI=1S/C28H26ClN7O2/c1-16(2)36-27(37)24-25(23-10-18(12-30)13-33(23)3)35(32-26(24)34(28(36)38)14-17-4-5-17)15-19-8-9-31-22-7-6-20(29)11-21(19)22/h6-11,13,16-17H,4-5,14-15H2,1-3H3
InChIKeyRPQJSCCEFMWOAL-UHFFFAOYSA-N
XLogP4.48
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 70682735) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O.
What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is RPQJSCCEFMWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-16(2)36-27(37)24-25(23-10-18(12-30)13-33(23)3)35(32-26(24)34(28(36)38)14-17-4-5-17)15-19-8-9-31-22-7-6-20(29)11-21(19)22/h6-11,13,16-17H,4-5,14-15H2,1-3H3.
What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 528.02 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-4,6-dioxo-5-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 70682735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).