6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C28H24Cl2FN7O — CID 68963876

IUPAC6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCCC(N)C2)n(-c2ccc(F)cc2Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H23ClFN7O.ClH/c29-22-12-18(30)7-8-24(22)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;/h1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;1H
InChIKeyCJLVZRXBNLAKPI-UHFFFAOYSA-N
MW564.45 g/mol
LogP4.80
Rot. Bonds4

About 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68963876) has the molecular formula C28H24Cl2FN7O and a molecular weight of 564.45 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID68963876
Molecular FormulaC28H24Cl2FN7O
Molecular Weight564.45 g/mol
Exact Mass563.14
IUPAC Name6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(N2CCCC(N)C2)n(-c2ccc(F)cc2Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H23ClFN7O.ClH/c29-22-12-18(30)7-8-24(22)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;/h1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;1H
InChIKeyCJLVZRXBNLAKPI-UHFFFAOYSA-N
XLogP4.80
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68963876) is 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is Cl.N#Cc1c(N2CCCC(N)C2)n(-c2ccc(F)cc2Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is CJLVZRXBNLAKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O.ClH/c29-22-12-18(30)7-8-24(22)37-26-25(21(13-31)27(37)35-11-3-5-19(32)14-35)34-16-36(28(26)38)15-23-20-6-2-1-4-17(20)9-10-33-23;/h1-2,4,6-10,12,16,19H,3,5,11,14-15,32H2;1H.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 564.45 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68963876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).