[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate

C27H24N6O4 — CID 134816819

IUPAC[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2COC(=O)OC(C)C
InChIInChI=1S/C27H24N6O4/c1-16(2)36-27(34)35-15-33-10-9-22-24(33)31-26(30-21-7-5-19(13-28)6-8-21)32-25(22)37-23-17(3)11-20(14-29)12-18(23)4/h5-12,16H,15H2,1-4H3,(H,30,31,32)
InChIKeyIWSGUOFMIJYMTD-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.85
Rot. Bonds7

About [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate

[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate (PubChem CID 134816819) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate
PubChem CID134816819
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2COC(=O)OC(C)C
InChIInChI=1S/C27H24N6O4/c1-16(2)36-27(34)35-15-33-10-9-22-24(33)31-26(30-21-7-5-19(13-28)6-8-21)32-25(22)37-23-17(3)11-20(14-29)12-18(23)4/h5-12,16H,15H2,1-4H3,(H,30,31,32)
InChIKeyIWSGUOFMIJYMTD-UHFFFAOYSA-N
XLogP5.85
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate?
The IUPAC name of [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate (CID 134816819) is [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ccn2COC(=O)OC(C)C.
What is the InChIKey of [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate?
The InChIKey is IWSGUOFMIJYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-16(2)36-27(34)35-15-33-10-9-22-24(33)31-26(30-21-7-5-19(13-28)6-8-21)32-25(22)37-23-17(3)11-20(14-29)12-18(23)4/h5-12,16H,15H2,1-4H3,(H,30,31,32).
What are the key properties of [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate?
[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate has a molecular weight of 496.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 134816819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).