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

C26H23ClN8O — CID 10368664

IUPAC5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILES[H]/N=c1\n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n1CC1CC1
InChIInChI=1S/C26H23ClN8O/c1-32-12-16(11-28)9-21(32)23-22-24(34(13-15-3-4-15)26(29)33(2)25(22)36)31-35(23)14-17-7-8-30-20-6-5-18(27)10-19(17)20/h5-10,12,15,29H,3-4,13-14H2,1-2H3/b29-26+
InChIKeyXNTNMXMOVZGZBX-PBBVDAKRSA-N
MW498.98 g/mol
LogP3.55
Rot. Bonds5

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

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (PubChem CID 10368664) has the molecular formula C26H23ClN8O and a molecular weight of 498.98 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
PubChem CID10368664
Molecular FormulaC26H23ClN8O
Molecular Weight498.98 g/mol
Exact Mass498.17
IUPAC Name5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
SMILES[H]/N=c1\n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n1CC1CC1
InChIInChI=1S/C26H23ClN8O/c1-32-12-16(11-28)9-21(32)23-22-24(34(13-15-3-4-15)26(29)33(2)25(22)36)31-35(23)14-17-7-8-30-20-6-5-18(27)10-19(17)20/h5-10,12,15,29H,3-4,13-14H2,1-2H3/b29-26+
InChIKeyXNTNMXMOVZGZBX-PBBVDAKRSA-N
XLogP3.55
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[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)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile (CID 10368664) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[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)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is [H]/N=c1\n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n1CC1CC1.
What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is XNTNMXMOVZGZBX-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H23ClN8O/c1-32-12-16(11-28)9-21(32)23-22-24(34(13-15-3-4-15)26(29)33(2)25(22)36)31-35(23)14-17-7-8-30-20-6-5-18(27)10-19(17)20/h5-10,12,15,29H,3-4,13-14H2,1-2H3/b29-26+.
What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile?
5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 498.98 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 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)-6-imino-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 10368664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).