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

C14H20N6O2S — CID 70737856

IUPAC2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H20N6O2S/c1-11-15-5-4-14(17-11)16-9-12-8-13-10-19(23(2,21)22)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
InChIKeyFSQOAVMCDBNYRJ-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.76
Rot. Bonds4

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

2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine (PubChem CID 70737856) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine
PubChem CID70737856
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)n1
InChIInChI=1S/C14H20N6O2S/c1-11-15-5-4-14(17-11)16-9-12-8-13-10-19(23(2,21)22)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
InChIKeyFSQOAVMCDBNYRJ-UHFFFAOYSA-N
XLogP0.76
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine (CID 70737856) is 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine is Cc1nccc(NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)n1.
What is the InChIKey of 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine?
The InChIKey is FSQOAVMCDBNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-11-15-5-4-14(17-11)16-9-12-8-13-10-19(23(2,21)22)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine?
2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine has a molecular weight of 336.42 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 70737856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).