2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide

C45H63N9O5 — CID 177212055

IUPAC2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccc(CCCOCCCCN2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccnc(OC)c5)ncc34)CC2)cc1N(C)C=O
InChIInChI=1S/C45H63N9O5/c1-46-44(57)40(15-10-25-55)52(3)39-17-16-33(28-41(39)51(2)32-56)12-11-27-59-26-9-8-22-53-23-19-34(20-24-53)38-31-54(36-13-6-5-7-14-36)43-37(38)30-48-45(50-43)49-35-18-21-47-42(29-35)58-4/h16-18,21,25,28-32,34,36,40H,5-15,19-20,22-24,26-27H2,1-4H3,(H,46,57)(H,47,48,49,50)
InChIKeyMBFYHSRGPSNAAZ-UHFFFAOYSA-N
MW810.06 g/mol
LogP6.82
Rot. Bonds22

About 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide

2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide (PubChem CID 177212055) has the molecular formula C45H63N9O5 and a molecular weight of 810.06 g/mol. Its IUPAC name is 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
PubChem CID177212055
Molecular FormulaC45H63N9O5
Molecular Weight810.06 g/mol
Exact Mass809.50
IUPAC Name2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)c1ccc(CCCOCCCCN2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccnc(OC)c5)ncc34)CC2)cc1N(C)C=O
InChIInChI=1S/C45H63N9O5/c1-46-44(57)40(15-10-25-55)52(3)39-17-16-33(28-41(39)51(2)32-56)12-11-27-59-26-9-8-22-53-23-19-34(20-24-53)38-31-54(36-13-6-5-7-14-36)43-37(38)30-48-45(50-43)49-35-18-21-47-42(29-35)58-4/h16-18,21,25,28-32,34,36,40H,5-15,19-20,22-24,26-27H2,1-4H3,(H,46,57)(H,47,48,49,50)
InChIKeyMBFYHSRGPSNAAZ-UHFFFAOYSA-N
XLogP6.82
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.06
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-N-(2-methoxy-4-pyridinyl)pyrimidine-2,4-diamine
CID 167267173
2-[[5-[3-[2-[2-[2-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propyl]-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide;cyclohexanol
CID 177212067
2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 170953033
[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 153365812
3-[5-[3-[5-[4-[[4-[2-(3,4-dichloroanilino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177212304
8-cyclohexyl-5-oxo-2-[4-[2-(propan-2-ylsulfamoyl)ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69208022
4-[[4-amino-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 167266688
2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol
CID 123972030
(3S)-3-[5-[3-[3-[4-[[4-[7-cyclohexyl-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 162614537
8-cyclohexyl-2-(2-methoxyethylamino)-N-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-2-[2-(4-methoxyphenyl)ethylamino]-N-methyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methyl-2-(2-morpholin-4-ylethylamino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-cyclohexyl-N-methyl-5-oxo-2-(2-piperidin-1-ylethylamino)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 159001906
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 146402916

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide (CID 177212055) is 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)c1ccc(CCCOCCCCN2CCC(c3cn(C4CCCCC4)c4nc(Nc5ccnc(OC)c5)ncc34)CC2)cc1N(C)C=O.
What is the InChIKey of 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
The InChIKey is MBFYHSRGPSNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N9O5/c1-46-44(57)40(15-10-25-55)52(3)39-17-16-33(28-41(39)51(2)32-56)12-11-27-59-26-9-8-22-53-23-19-34(20-24-53)38-31-54(36-13-6-5-7-14-36)43-37(38)30-48-45(50-43)49-35-18-21-47-42(29-35)58-4/h16-18,21,25,28-32,34,36,40H,5-15,19-20,22-24,26-27H2,1-4H3,(H,46,57)(H,47,48,49,50).
What are the key properties of 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide?
2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide has a molecular weight of 810.06 g/mol, XLogP of 6.82, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[4-[7-cyclohexyl-2-[(2-methoxy-4-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butoxy]propyl]-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177212055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).