(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide

C31H44N6O2SSi — CID 140798211

IUPAC(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide
SMILESCCC[C@@H](CC(C)(C)S(N)=O)c1ccnc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C31H44N6O2SSi/c1-9-11-23(19-31(5,6)40(32)38)26-16-17-33-29(36-26)22-14-15-24-20-34-37(27(24)18-22)28-13-10-12-25(35-28)21-39-41(7,8)30(2,3)4/h10,12-18,20,23H,9,11,19,21,32H2,1-8H3/t23-,40?/m0/s1
InChIKeyPRHSLXZDOKZIGT-RVSAPWAISA-N
MW592.89 g/mol
LogP7.07
Rot. Bonds11

About (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide

(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide (PubChem CID 140798211) has the molecular formula C31H44N6O2SSi and a molecular weight of 592.89 g/mol. Its IUPAC name is (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide
PubChem CID140798211
Molecular FormulaC31H44N6O2SSi
Molecular Weight592.89 g/mol
Exact Mass592.30
IUPAC Name(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide
SMILESCCC[C@@H](CC(C)(C)S(N)=O)c1ccnc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1
InChIInChI=1S/C31H44N6O2SSi/c1-9-11-23(19-31(5,6)40(32)38)26-16-17-33-29(36-26)22-14-15-24-20-34-37(27(24)18-22)28-13-10-12-25(35-28)21-39-41(7,8)30(2,3)4/h10,12-18,20,23H,9,11,19,21,32H2,1-8H3/t23-,40?/m0/s1
InChIKeyPRHSLXZDOKZIGT-RVSAPWAISA-N
XLogP7.07
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.89
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide?
The IUPAC name of (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide (CID 140798211) is (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide?
The canonical SMILES for (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide is CCC[C@@H](CC(C)(C)S(N)=O)c1ccnc(-c2ccc3cnn(-c4cccc(CO[Si](C)(C)C(C)(C)C)n4)c3c2)n1.
What is the InChIKey of (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide?
The InChIKey is PRHSLXZDOKZIGT-RVSAPWAISA-N. The full InChI is InChI=1S/C31H44N6O2SSi/c1-9-11-23(19-31(5,6)40(32)38)26-16-17-33-29(36-26)22-14-15-24-20-34-37(27(24)18-22)28-13-10-12-25(35-28)21-39-41(7,8)30(2,3)4/h10,12-18,20,23H,9,11,19,21,32H2,1-8H3/t23-,40?/m0/s1.
What are the key properties of (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide?
(4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide has a molecular weight of 592.89 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[1-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]indazol-6-yl]pyrimidin-4-yl]-2-methylheptane-2-sulfinamide is sourced from PubChem (CID 140798211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).