(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

C29H39N7O2S — CID 176715275

IUPAC(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
SMILESCOC[C@@]1(C)CN(c2cccc(N=S(C)(C)=O)n2)c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc21
InChIInChI=1S/C29H39N7O2S/c1-20-16-22(10-11-23(20)21-12-14-35(3)15-13-21)31-28-30-17-24-27(33-28)36(18-29(24,2)19-38-4)26-9-7-8-25(32-26)34-39(5,6)37/h7-11,16-17,21H,12-15,18-19H2,1-6H3,(H,30,31,33)/t29-/m1/s1
InChIKeyYOZMWBSMBGSZPK-GDLZYMKVSA-N
MW549.75 g/mol
LogP5.15
Rot. Bonds7

About (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

(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 (PubChem CID 176715275) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176715275
Molecular FormulaC29H39N7O2S
Molecular Weight549.75 g/mol
Exact Mass549.29
IUPAC Name(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
SMILESCOC[C@@]1(C)CN(c2cccc(N=S(C)(C)=O)n2)c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc21
InChIInChI=1S/C29H39N7O2S/c1-20-16-22(10-11-23(20)21-12-14-35(3)15-13-21)31-28-30-17-24-27(33-28)36(18-29(24,2)19-38-4)26-9-7-8-25(32-26)34-39(5,6)37/h7-11,16-17,21H,12-15,18-19H2,1-6H3,(H,30,31,33)/t29-/m1/s1
InChIKeyYOZMWBSMBGSZPK-GDLZYMKVSA-N
XLogP5.15
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

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
(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
6-[[(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 176715349
4-[4-[[(5R)-5-(methoxymethyl)-5-methyl-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]-1-methylpiperazin-2-one
CID 176715420
(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
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
(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-(methoxymethyl)-5-methyl-N-(1-methylpyrazol-4-yl)-7-pyridin-2-yl-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715281
(5S)-5-(methoxymethyl)-5-methyl-7-[6-(methylaminomethyl)-2-pyridinyl]-N-[6-methyl-5-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 176715379
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-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@]1(C)CN(c2cccc(N=S(C)(C)=O)n2)c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc21.
What is the InChIKey of (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?
The InChIKey is YOZMWBSMBGSZPK-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-20-16-22(10-11-23(20)21-12-14-35(3)15-13-21)31-28-30-17-24-27(33-28)36(18-29(24,2)19-38-4)26-9-7-8-25(32-26)34-39(5,6)37/h7-11,16-17,21H,12-15,18-19H2,1-6H3,(H,30,31,33)/t29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176715275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).