2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide

C53H78N10O3 — CID 177212309

IUPAC2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C5CCN(CCCCc6ccc(N(C=O)C(CCC=O)C(=O)NC)c(N(C)C)c6)CC5)CC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C53H78N10O3/c1-6-40(7-2)35-55-53-56-36-46-47(38-62(51(46)57-53)45-15-9-8-10-16-45)43-21-18-42(19-22-43)37-60-29-31-61(32-30-60)44-24-27-59(28-25-44)26-12-11-14-41-20-23-48(50(34-41)58(4)5)63(39-65)49(17-13-33-64)52(66)54-3/h18-23,33-34,36,38-40,44-45,49H,6-17,24-32,35,37H2,1-5H3,(H,54,66)(H,55,56,57)
InChIKeyYJGHJDVDNCJWLN-UHFFFAOYSA-N
MW903.27 g/mol
LogP8.18
Rot. Bonds23

About 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide

2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide (PubChem CID 177212309) has the molecular formula C53H78N10O3 and a molecular weight of 903.27 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
PubChem CID177212309
Molecular FormulaC53H78N10O3
Molecular Weight903.27 g/mol
Exact Mass902.63
IUPAC Name2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
SMILESCCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C5CCN(CCCCc6ccc(N(C=O)C(CCC=O)C(=O)NC)c(N(C)C)c6)CC5)CC4)cc3)cn(C3CCCCC3)c2n1
InChIInChI=1S/C53H78N10O3/c1-6-40(7-2)35-55-53-56-36-46-47(38-62(51(46)57-53)45-15-9-8-10-16-45)43-21-18-42(19-22-43)37-60-29-31-61(32-30-60)44-24-27-59(28-25-44)26-12-11-14-41-20-23-48(50(34-41)58(4)5)63(39-65)49(17-13-33-64)52(66)54-3/h18-23,33-34,36,38-40,44-45,49H,6-17,24-32,35,37H2,1-5H3,(H,54,66)(H,55,56,57)
InChIKeyYJGHJDVDNCJWLN-UHFFFAOYSA-N
XLogP8.18
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.27
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide (CID 177212309) is 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide is CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(C5CCN(CCCCc6ccc(N(C=O)C(CCC=O)C(=O)NC)c(N(C)C)c6)CC5)CC4)cc3)cn(C3CCCCC3)c2n1.
What is the InChIKey of 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?
The InChIKey is YJGHJDVDNCJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N10O3/c1-6-40(7-2)35-55-53-56-36-46-47(38-62(51(46)57-53)45-15-9-8-10-16-45)43-21-18-42(19-22-43)37-60-29-31-61(32-30-60)44-24-27-59(28-25-44)26-12-11-14-41-20-23-48(50(34-41)58(4)5)63(39-65)49(17-13-33-64)52(66)54-3/h18-23,33-34,36,38-40,44-45,49H,6-17,24-32,35,37H2,1-5H3,(H,54,66)(H,55,56,57).
What are the key properties of 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide?
2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 903.27 g/mol, XLogP of 8.18, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[[4-[7-cyclohexyl-2-(2-ethylbutylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]butyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177212309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).