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

C15H23N7O2S — CID 70714372

IUPACN-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCCNc1ccnc(N2CCCn3nc(CNS(C)(=O)=O)cc3C2)n1
InChIInChI=1S/C15H23N7O2S/c1-3-16-14-5-6-17-15(19-14)21-7-4-8-22-13(11-21)9-12(20-22)10-18-25(2,23)24/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3,(H,16,17,19)
InChIKeyUJWPNRWPZLEHOC-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.56
Rot. Bonds6

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

N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 70714372) has the molecular formula C15H23N7O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID70714372
Molecular FormulaC15H23N7O2S
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC NameN-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCCNc1ccnc(N2CCCn3nc(CNS(C)(=O)=O)cc3C2)n1
InChIInChI=1S/C15H23N7O2S/c1-3-16-14-5-6-17-15(19-14)21-7-4-8-22-13(11-21)9-12(20-22)10-18-25(2,23)24/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3,(H,16,17,19)
InChIKeyUJWPNRWPZLEHOC-UHFFFAOYSA-N
XLogP0.56
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 70714372) is N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is CCNc1ccnc(N2CCCn3nc(CNS(C)(=O)=O)cc3C2)n1.
What is the InChIKey of N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is UJWPNRWPZLEHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2S/c1-3-16-14-5-6-17-15(19-14)21-7-4-8-22-13(11-21)9-12(20-22)10-18-25(2,23)24/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3,(H,16,17,19).
What are the key properties of N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 365.46 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(ethylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70714372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).