N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine

C20H37N5O15S6Si2 — CID 172995520

IUPACN-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine
SMILESCC(=NO)c1cc(N(COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)n2nccc2n1
InChIInChI=1S/C20H37N5O15S6Si2/c1-17(23-26)18-14-20(25-19(22-18)8-9-21-25)24(15-39-10-12-47(41(2,27)28,42(3,29)30)43(4,31)32)16-40-11-13-48(44(5,33)34,45(6,35)36)46(7,37)38/h8-9,14,26H,10-13,15-16H2,1-7H3
InChIKeyPSGYECAYSUPGPP-UHFFFAOYSA-N
MW836.11 g/mol
LogP-2.17
Rot. Bonds18

About N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine

N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine (PubChem CID 172995520) has the molecular formula C20H37N5O15S6Si2 and a molecular weight of 836.11 g/mol. Its IUPAC name is N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine
PubChem CID172995520
Molecular FormulaC20H37N5O15S6Si2
Molecular Weight836.11 g/mol
Exact Mass835.01
IUPAC NameN-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine
SMILESCC(=NO)c1cc(N(COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)n2nccc2n1
InChIInChI=1S/C20H37N5O15S6Si2/c1-17(23-26)18-14-20(25-19(22-18)8-9-21-25)24(15-39-10-12-47(41(2,27)28,42(3,29)30)43(4,31)32)16-40-11-13-48(44(5,33)34,45(6,35)36)46(7,37)38/h8-9,14,26H,10-13,15-16H2,1-7H3
InChIKeyPSGYECAYSUPGPP-UHFFFAOYSA-N
XLogP-2.17
TPSA289.32 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.11
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine (CID 172995520) is N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine is CC(=NO)c1cc(N(COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)COCC[Si](S(C)(=O)=O)(S(C)(=O)=O)S(C)(=O)=O)n2nccc2n1.
What is the InChIKey of N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine?
The InChIKey is PSGYECAYSUPGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O15S6Si2/c1-17(23-26)18-14-20(25-19(22-18)8-9-21-25)24(15-39-10-12-47(41(2,27)28,42(3,29)30)43(4,31)32)16-40-11-13-48(44(5,33)34,45(6,35)36)46(7,37)38/h8-9,14,26H,10-13,15-16H2,1-7H3.
What are the key properties of N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine?
N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine has a molecular weight of 836.11 g/mol, XLogP of -2.17, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[bis[2-tris(methylsulfonyl)silylethoxymethyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 172995520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).