2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile

C18H18N8O — CID 135344819

IUPAC2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile
SMILESCC(C#N)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1
InChIInChI=1S/C18H18N8O/c1-10(7-19)14-4-11-5-15(22-8-13(11)18(20)23-14)24-16-6-12-2-3-21-17(27)9-26(12)25-16/h4-6,8,10H,2-3,9H2,1H3,(H2,20,23)(H,21,27)(H,22,24,25)
InChIKeyMERTVPKNGPKPMU-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.45
Rot. Bonds3

About 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile

2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile (PubChem CID 135344819) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile.

Molecular Properties

Compound Name2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile
PubChem CID135344819
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile
SMILESCC(C#N)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1
InChIInChI=1S/C18H18N8O/c1-10(7-19)14-4-11-5-15(22-8-13(11)18(20)23-14)24-16-6-12-2-3-21-17(27)9-26(12)25-16/h4-6,8,10H,2-3,9H2,1H3,(H2,20,23)(H,21,27)(H,22,24,25)
InChIKeyMERTVPKNGPKPMU-UHFFFAOYSA-N
XLogP1.45
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile?
The IUPAC name of 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile (CID 135344819) is 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile.
What is the SMILES notation for 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile?
The canonical SMILES for 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile is CC(C#N)c1cc2cc(Nc3cc4n(n3)CC(=O)NCC4)ncc2c(N)n1.
What is the InChIKey of 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile?
The InChIKey is MERTVPKNGPKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O/c1-10(7-19)14-4-11-5-15(22-8-13(11)18(20)23-14)24-16-6-12-2-3-21-17(27)9-26(12)25-16/h4-6,8,10H,2-3,9H2,1H3,(H2,20,23)(H,21,27)(H,22,24,25).
What are the key properties of 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile?
2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile has a molecular weight of 362.40 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-6-[(7-oxo-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-2,7-naphthyridin-3-yl]propanenitrile is sourced from PubChem (CID 135344819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).