(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile

C28H34N8S — CID 156640854

IUPAC(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile
SMILESC=C(/C=C(/C#N)C(=C)C)Nc1ncc2c(n1)CN([C@H]1CCN(C(=C)c3ccnc(NSC)c3)[C@H](C)C1)C2
InChIInChI=1S/C28H34N8S/c1-18(2)23(14-29)11-19(3)32-28-31-15-24-16-35(17-26(24)33-28)25-8-10-36(20(4)12-25)21(5)22-7-9-30-27(13-22)34-37-6/h7,9,11,13,15,20,25H,1,3,5,8,10,12,16-17H2,2,4,6H3,(H,30,34)(H,31,32,33)/b23-11-/t20-,25+/m1/s1
InChIKeyRRKMDHUKCKIYGB-FFORZYRLSA-N
MW514.70 g/mol
LogP5.35
Rot. Bonds9

About (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile

(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile (PubChem CID 156640854) has the molecular formula C28H34N8S and a molecular weight of 514.70 g/mol. Its IUPAC name is (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile
PubChem CID156640854
Molecular FormulaC28H34N8S
Molecular Weight514.70 g/mol
Exact Mass514.26
IUPAC Name(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile
SMILESC=C(/C=C(/C#N)C(=C)C)Nc1ncc2c(n1)CN([C@H]1CCN(C(=C)c3ccnc(NSC)c3)[C@H](C)C1)C2
InChIInChI=1S/C28H34N8S/c1-18(2)23(14-29)11-19(3)32-28-31-15-24-16-35(17-26(24)33-28)25-8-10-36(20(4)12-25)21(5)22-7-9-30-27(13-22)34-37-6/h7,9,11,13,15,20,25H,1,3,5,8,10,12,16-17H2,2,4,6H3,(H,30,34)(H,31,32,33)/b23-11-/t20-,25+/m1/s1
InChIKeyRRKMDHUKCKIYGB-FFORZYRLSA-N
XLogP5.35
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile (CID 156640854) is (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile is C=C(/C=C(/C#N)C(=C)C)Nc1ncc2c(n1)CN([C@H]1CCN(C(=C)c3ccnc(NSC)c3)[C@H](C)C1)C2.
What is the InChIKey of (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile?
The InChIKey is RRKMDHUKCKIYGB-FFORZYRLSA-N. The full InChI is InChI=1S/C28H34N8S/c1-18(2)23(14-29)11-19(3)32-28-31-15-24-16-35(17-26(24)33-28)25-8-10-36(20(4)12-25)21(5)22-7-9-30-27(13-22)34-37-6/h7,9,11,13,15,20,25H,1,3,5,8,10,12,16-17H2,2,4,6H3,(H,30,34)(H,31,32,33)/b23-11-/t20-,25+/m1/s1.
What are the key properties of (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile?
(2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile has a molecular weight of 514.70 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[[6-[(2R,4S)-2-methyl-1-[1-[2-(methylsulfanylamino)-4-pyridinyl]ethenyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]-2-prop-1-en-2-ylpenta-2,4-dienenitrile is sourced from PubChem (CID 156640854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).