[(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

C29H39N7O2S — CID 176715421

IUPAC[(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
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H39N7O2S/c1-19-16-22(10-11-23(19)21-12-14-35(4)15-13-21)31-28-30-17-24-27(33-28)36(20(2)29(24,3)18-37)26-9-7-8-25(32-26)34-39(5,6)38/h7-11,16-17,20-21,37H,12-15,18H2,1-6H3,(H,30,31,33)/t20-,29+/m0/s1
InChIKeyWNUCACFVQGVCPB-AFJIDDCJSA-N
MW549.75 g/mol
LogP4.88
Rot. Bonds6

About [(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

[(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 (PubChem CID 176715421) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176715421
Molecular FormulaC29H39N7O2S
Molecular Weight549.75 g/mol
Exact Mass549.29
IUPAC Name[(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
SMILESCc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO)ccc1C1CCN(C)CC1
InChIInChI=1S/C29H39N7O2S/c1-19-16-22(10-11-23(19)21-12-14-35(4)15-13-21)31-28-30-17-24-27(33-28)36(20(2)29(24,3)18-37)26-9-7-8-25(32-26)34-39(5,6)38/h7-11,16-17,20-21,37H,12-15,18H2,1-6H3,(H,30,31,33)/t20-,29+/m0/s1
InChIKeyWNUCACFVQGVCPB-AFJIDDCJSA-N
XLogP4.88
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.75
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
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
6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167201934
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-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575493

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(Nc2ncc3c(n2)N(c2cccc(N=S(C)(C)=O)n2)[C@@H](C)[C@@]3(C)CO)ccc1C1CCN(C)CC1.
What is the InChIKey of [(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?
The InChIKey is WNUCACFVQGVCPB-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-19-16-22(10-11-23(19)21-12-14-35(4)15-13-21)31-28-30-17-24-27(33-28)36(20(2)29(24,3)18-37)26-9-7-8-25(32-26)34-39(5,6)38/h7-11,16-17,20-21,37H,12-15,18H2,1-6H3,(H,30,31,33)/t20-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.75 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176715421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).