ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate

C25H29N5O3 — CID 142623904

IUPACethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate
SMILESC=C/C=C(\C=C)c1ncc(C(C)C)c(Nc2ccnc3[nH]cc(C(=O)C(=O)OC)c23)n1.CC
InChIInChI=1S/C23H23N5O3.C2H6/c1-6-8-14(7-2)20-25-11-15(13(3)4)21(28-20)27-17-9-10-24-22-18(17)16(12-26-22)19(29)23(30)31-5;1-2/h6-13H,1-2H2,3-5H3,(H2,24,25,26,27,28);1-2H3/b14-8+;
InChIKeyPTRUBQPANRHLCQ-XHIXCECLSA-N
MW447.54 g/mol
LogP5.36
Rot. Bonds8

About ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate

ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate (PubChem CID 142623904) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate
PubChem CID142623904
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate
SMILESC=C/C=C(\C=C)c1ncc(C(C)C)c(Nc2ccnc3[nH]cc(C(=O)C(=O)OC)c23)n1.CC
InChIInChI=1S/C23H23N5O3.C2H6/c1-6-8-14(7-2)20-25-11-15(13(3)4)21(28-20)27-17-9-10-24-22-18(17)16(12-26-22)19(29)23(30)31-5;1-2/h6-13H,1-2H2,3-5H3,(H2,24,25,26,27,28);1-2H3/b14-8+;
InChIKeyPTRUBQPANRHLCQ-XHIXCECLSA-N
XLogP5.36
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
methyl 2-[3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 122189157
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189153
methyl 4-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189158
methyl 3-[[4-[(dimethylamino)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189163
ethyl 4-[3-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629965
ethyl 4-[3-[[(E)-3-pyridin-4-ylprop-2-enoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629968
methyl 5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137633134
methyl 5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 137657071
methyl trans-4-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexane-1-carboxylate
CID 134283493
methyl (2S,5R)-5-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-carboxylate
CID 134294144

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate?
The IUPAC name of ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate (CID 142623904) is ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate.
What is the SMILES notation for ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate?
The canonical SMILES for ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate is C=C/C=C(\C=C)c1ncc(C(C)C)c(Nc2ccnc3[nH]cc(C(=O)C(=O)OC)c23)n1.CC.
What is the InChIKey of ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate?
The InChIKey is PTRUBQPANRHLCQ-XHIXCECLSA-N. The full InChI is InChI=1S/C23H23N5O3.C2H6/c1-6-8-14(7-2)20-25-11-15(13(3)4)21(28-20)27-17-9-10-24-22-18(17)16(12-26-22)19(29)23(30)31-5;1-2/h6-13H,1-2H2,3-5H3,(H2,24,25,26,27,28);1-2H3/b14-8+;.
What are the key properties of ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate?
ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate has a molecular weight of 447.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetate is sourced from PubChem (CID 142623904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).