3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile

C23H19N5O — CID 24912993

IUPAC3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cccc2CN2CCc3nc(-c4ccco4)ncc3C2)c1
InChIInChI=1S/C23H19N5O/c24-13-17-4-1-5-19(12-17)28-9-2-6-20(28)16-27-10-8-21-18(15-27)14-25-23(26-21)22-7-3-11-29-22/h1-7,9,11-12,14H,8,10,15-16H2
InChIKeyRZWINULETCYMIJ-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.96
Rot. Bonds4

About 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile

3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile (PubChem CID 24912993) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile
PubChem CID24912993
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2cccc2CN2CCc3nc(-c4ccco4)ncc3C2)c1
InChIInChI=1S/C23H19N5O/c24-13-17-4-1-5-19(12-17)28-9-2-6-20(28)16-27-10-8-21-18(15-27)14-25-23(26-21)22-7-3-11-29-22/h1-7,9,11-12,14H,8,10,15-16H2
InChIKeyRZWINULETCYMIJ-UHFFFAOYSA-N
XLogP3.96
TPSA70.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile (CID 24912993) is 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile is N#Cc1cccc(-n2cccc2CN2CCc3nc(-c4ccco4)ncc3C2)c1.
What is the InChIKey of 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile?
The InChIKey is RZWINULETCYMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c24-13-17-4-1-5-19(12-17)28-9-2-6-20(28)16-27-10-8-21-18(15-27)14-25-23(26-21)22-7-3-11-29-22/h1-7,9,11-12,14H,8,10,15-16H2.
What are the key properties of 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile?
3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 24912993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).