tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate

C35H46ClN7O3SSi — CID 172512787

IUPACtert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cn2cc(C3CC3)ccc2n1)c1cc(NS(=O)(=N[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]2c2cccc(Cl)c2)ncn1
InChIInChI=1S/C35H46ClN7O3SSi/c1-34(2,3)46-33(44)43(21-27-20-42-19-25(23-12-13-23)14-15-31(42)39-27)32-18-30(37-22-38-32)40-47(45,41-48(7,8)35(4,5)6)29-17-28(29)24-10-9-11-26(36)16-24/h9-11,14-16,18-20,22-23,28-29H,12-13,17,21H2,1-8H3,(H,37,38,40,41,45)/t28-,29+,47?/m1/s1
InChIKeyMOGBODOVUGIXGT-WGJHZAJLSA-N
MW708.41 g/mol
LogP8.95
Rot. Bonds9

About tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate

tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate (PubChem CID 172512787) has the molecular formula C35H46ClN7O3SSi and a molecular weight of 708.41 g/mol. Its IUPAC name is tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
PubChem CID172512787
Molecular FormulaC35H46ClN7O3SSi
Molecular Weight708.41 g/mol
Exact Mass707.28
IUPAC Nametert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cn2cc(C3CC3)ccc2n1)c1cc(NS(=O)(=N[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]2c2cccc(Cl)c2)ncn1
InChIInChI=1S/C35H46ClN7O3SSi/c1-34(2,3)46-33(44)43(21-27-20-42-19-25(23-12-13-23)14-15-31(42)39-27)32-18-30(37-22-38-32)40-47(45,41-48(7,8)35(4,5)6)29-17-28(29)24-10-9-11-26(36)16-24/h9-11,14-16,18-20,22-23,28-29H,12-13,17,21H2,1-8H3,(H,37,38,40,41,45)/t28-,29+,47?/m1/s1
InChIKeyMOGBODOVUGIXGT-WGJHZAJLSA-N
XLogP8.95
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.41
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate (CID 172512787) is tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cn2cc(C3CC3)ccc2n1)c1cc(NS(=O)(=N[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]2c2cccc(Cl)c2)ncn1.
What is the InChIKey of tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate?
The InChIKey is MOGBODOVUGIXGT-WGJHZAJLSA-N. The full InChI is InChI=1S/C35H46ClN7O3SSi/c1-34(2,3)46-33(44)43(21-27-20-42-19-25(23-12-13-23)14-15-31(42)39-27)32-18-30(37-22-38-32)40-47(45,41-48(7,8)35(4,5)6)29-17-28(29)24-10-9-11-26(36)16-24/h9-11,14-16,18-20,22-23,28-29H,12-13,17,21H2,1-8H3,(H,37,38,40,41,45)/t28-,29+,47?/m1/s1.
What are the key properties of tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate?
tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate has a molecular weight of 708.41 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[N-[tert-butyl(dimethyl)silyl]-S-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]sulfonimidoyl]amino]pyrimidin-4-yl]-N-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate is sourced from PubChem (CID 172512787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).