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

C28H23ClFN7O — CID 68963877

IUPAC6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(-c2ccc(F)cc2Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H23ClFN7O/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
InChIKeyBDPRNXNUFFEHSJ-UHFFFAOYSA-N
MW527.99 g/mol
LogP4.38
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

6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68963877) has the molecular formula C28H23ClFN7O and a molecular weight of 527.99 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.

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
PubChem CID68963877
Molecular FormulaC28H23ClFN7O
Molecular Weight527.99 g/mol
Exact Mass527.16
IUPAC Name6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(-c2ccc(F)cc2Cl)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C28H23ClFN7O/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
InChIKeyBDPRNXNUFFEHSJ-UHFFFAOYSA-N
XLogP4.38
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 54.38
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 with MolForge

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Related Compounds

6-[(3s)-3-Aminopiperidin-1-Yl]-5-Benzyl-4-Oxo-3-(Quinolin-4-Ylmethyl)-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidine-7-Carbonitrile
CID 23633348
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633277
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391804
3-[[7-Cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
CID 57395249
5-But-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633553
6-(1,4-Diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633557
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23634281
6,7-dichloro-4-(4-fluoro-3-(4-(isoquinolin-3-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229889
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391802
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57393534
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57393564
6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57395274

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?
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 (CID 68963877) is 6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
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?
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 is 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?
The InChIKey is BDPRNXNUFFEHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O/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.
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?
6-(3-aminopiperidin-1-yl)-5-(2-chloro-4-fluorophenyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 527.99 g/mol, XLogP of 4.38, 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 is sourced from PubChem (CID 68963877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).