N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C16H23N7O — CID 70726969

IUPACN,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1cc(NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)ncn1
InChIInChI=1S/C16H23N7O/c1-12-7-15(19-11-18-12)17-9-13-8-14-10-22(16(24)21(2)3)5-4-6-23(14)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
InChIKeyJIFRITOHYFHLOJ-UHFFFAOYSA-N
MW329.41 g/mol
LogP1.48
Rot. Bonds3

About N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 70726969) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID70726969
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1cc(NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)ncn1
InChIInChI=1S/C16H23N7O/c1-12-7-15(19-11-18-12)17-9-13-8-14-10-22(16(24)21(2)3)5-4-6-23(14)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
InChIKeyJIFRITOHYFHLOJ-UHFFFAOYSA-N
XLogP1.48
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 70726969) is N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is Cc1cc(NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)ncn1.
What is the InChIKey of N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is JIFRITOHYFHLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-12-7-15(19-11-18-12)17-9-13-8-14-10-22(16(24)21(2)3)5-4-6-23(14)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(6-methylpyrimidin-4-yl)amino]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 70726969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).