(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C22H26N4O3S — CID 175380444

IUPAC(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@H]5CC(O)C[C@H]5C4)ncnc32)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-3-5-19(6-4-14)30(28,29)26-8-7-20-21(23-13-24-22(20)26)25(2)17-9-15-11-18(27)12-16(15)10-17/h3-8,13,15-18,27H,9-12H2,1-2H3/t15-,16+,17?,18?
InChIKeyTTYCPPXFRHDLHW-OQSMONGASA-N
MW426.54 g/mol
LogP2.96
Rot. Bonds4

About (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 175380444) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID175380444
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@H]5CC(O)C[C@H]5C4)ncnc32)cc1
InChIInChI=1S/C22H26N4O3S/c1-14-3-5-19(6-4-14)30(28,29)26-8-7-20-21(23-13-24-22(20)26)25(2)17-9-15-11-18(27)12-16(15)10-17/h3-8,13,15-18,27H,9-12H2,1-2H3/t15-,16+,17?,18?
InChIKeyTTYCPPXFRHDLHW-OQSMONGASA-N
XLogP2.96
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Related Compounds

N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86731135
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 76743942
(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
CID 164822067
2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
CID 86731147
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 175380444) is (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@H]5CC(O)C[C@H]5C4)ncnc32)cc1.
What is the InChIKey of (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is TTYCPPXFRHDLHW-OQSMONGASA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-3-5-19(6-4-14)30(28,29)26-8-7-20-21(23-13-24-22(20)26)25(2)17-9-15-11-18(27)12-16(15)10-17/h3-8,13,15-18,27H,9-12H2,1-2H3/t15-,16+,17?,18?.
What are the key properties of (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 426.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 175380444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).