N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine

C13H18N6O2S — CID 70721038

IUPACN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1
InChIInChI=1S/C13H18N6O2S/c1-22(20,21)18-6-3-7-19-12(10-18)8-11(17-19)9-16-13-14-4-2-5-15-13/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,14,15,16)
InChIKeyVHCMWLJTRZOLHC-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.45
Rot. Bonds4

About N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine

N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine (PubChem CID 70721038) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine
PubChem CID70721038
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC NameN-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1
InChIInChI=1S/C13H18N6O2S/c1-22(20,21)18-6-3-7-19-12(10-18)8-11(17-19)9-16-13-14-4-2-5-15-13/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,14,15,16)
InChIKeyVHCMWLJTRZOLHC-UHFFFAOYSA-N
XLogP0.45
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine (CID 70721038) is N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine is CS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1.
What is the InChIKey of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine?
The InChIKey is VHCMWLJTRZOLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-22(20,21)18-6-3-7-19-12(10-18)8-11(17-19)9-16-13-14-4-2-5-15-13/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,14,15,16).
What are the key properties of N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine?
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine has a molecular weight of 322.39 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 70721038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).