(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine

C35H53N7O2SSi — CID 176715261

IUPAC(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO[Si](C)(C)C(C)(C)C)ccc1C1CCN(C)CC1
InChIInChI=1S/C35H53N7O2SSi/c1-24-21-27(15-16-28(24)26-17-19-41(7)20-18-26)37-33-36-22-29-32(39-33)42(31-14-12-13-30(38-31)40-45(8,9)43)25(2)35(29,6)23-44-46(10,11)34(3,4)5/h12-16,21-22,25-26H,17-20,23H2,1-11H3,(H,36,37,39)/t25-,35+/m0/s1
InChIKeyCEYIRQRAZQNGIJ-YQPGIBNTSA-N
MW664.01 g/mol
LogP7.91
Rot. Bonds8

About (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine

(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 176715261) has the molecular formula C35H53N7O2SSi and a molecular weight of 664.01 g/mol. Its IUPAC name is (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID176715261
Molecular FormulaC35H53N7O2SSi
Molecular Weight664.01 g/mol
Exact Mass663.38
IUPAC Name(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO[Si](C)(C)C(C)(C)C)ccc1C1CCN(C)CC1
InChIInChI=1S/C35H53N7O2SSi/c1-24-21-27(15-16-28(24)26-17-19-41(7)20-18-26)37-33-36-22-29-32(39-33)42(31-14-12-13-30(38-31)40-45(8,9)43)25(2)35(29,6)23-44-46(10,11)34(3,4)5/h12-16,21-22,25-26H,17-20,23H2,1-11H3,(H,36,37,39)/t25-,35+/m0/s1
InChIKeyCEYIRQRAZQNGIJ-YQPGIBNTSA-N
XLogP7.91
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.01
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

[(5S,6S)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-6H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 176715421
(5R)-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-(methoxymethyl)-5-methyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715275
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 171624854
(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
CID 174334360
5-cyclopropyl-4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 167248397
6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 155161321
N-[1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-6-yl]-2-methyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridin-7-amine
CID 171729621
N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
(4S)-4-methyl-3-[6-[(1S,9S)-1,11,11-trimethyl-5-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 171624855
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-iodo-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575389
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
4-[[6-(tert-butylsulfonylmethyl)pyrimidin-4-yl]methyl]-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidin-2-amine
CID 165001017

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 176715261) is (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO[Si](C)(C)C(C)(C)C)ccc1C1CCN(C)CC1.
What is the InChIKey of (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CEYIRQRAZQNGIJ-YQPGIBNTSA-N. The full InChI is InChI=1S/C35H53N7O2SSi/c1-24-21-27(15-16-28(24)26-17-19-41(7)20-18-26)37-33-36-22-29-32(39-33)42(31-14-12-13-30(38-31)40-45(8,9)43)25(2)35(29,6)23-44-46(10,11)34(3,4)5/h12-16,21-22,25-26H,17-20,23H2,1-11H3,(H,36,37,39)/t25-,35+/m0/s1.
What are the key properties of (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine?
(5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 664.01 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5,6-dimethyl-N-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 176715261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).