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

C15H22N6O2S — CID 133141858

IUPACN-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C15H22N6O2S/c1-2-8-24(22,23)20-10-13(9-18-15-16-5-3-6-17-15)11-21-14(12-20)4-7-19-21/h3-7,13H,2,8-12H2,1H3,(H,16,17,18)
InChIKeyMSOFAKDTFNZKEO-UHFFFAOYSA-N
MW350.45 g/mol
LogP0.96
Rot. Bonds6

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

N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine (PubChem CID 133141858) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine
PubChem CID133141858
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC NameN-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCCCS(=O)(=O)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C15H22N6O2S/c1-2-8-24(22,23)20-10-13(9-18-15-16-5-3-6-17-15)11-21-14(12-20)4-7-19-21/h3-7,13H,2,8-12H2,1H3,(H,16,17,18)
InChIKeyMSOFAKDTFNZKEO-UHFFFAOYSA-N
XLogP0.96
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[(2-methoxy-3-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
CID 131656289
2-(furan-2-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 133140707
N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
CID 131643430
7-(ethoxymethyl)-5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131654910
N-[(5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrazine-2-carboxamide
CID 133141737
1-propylsulfonyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]piperidin-4-amine
CID 136905648
5-(benzenesulfonyl)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 134076147
7-(2-piperidin-1-ylethyl)-5-propylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 133136599
(5-methylthiophen-2-yl)-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131669421
N-[(1-methyl-6-propylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine
CID 97410113
[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 124787566
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7R)-7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124835480

Frequently Asked Questions

What is the IUPAC name of N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine (CID 133141858) is N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine is CCCS(=O)(=O)N1Cc2ccnn2CC(CNc2ncccn2)C1.
What is the InChIKey of N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine?
The InChIKey is MSOFAKDTFNZKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-2-8-24(22,23)20-10-13(9-18-15-16-5-3-6-17-15)11-21-14(12-20)4-7-19-21/h3-7,13H,2,8-12H2,1H3,(H,16,17,18).
What are the key properties of N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine?
N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine has a molecular weight of 350.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 133141858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).