N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C47H62N8O6 — CID 174178413

IUPACN-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCOCCOCCNC(=O)CC6(C)CC7CC(C)CC(C7)C6)CC5)cc4OC)nc32)c1
InChIInChI=1S/C47H62N8O6/c1-6-42(56)50-36-8-7-9-38(26-36)55-44(58)24-33(3)39-31-49-46(52-45(39)55)51-40-11-10-37(27-41(40)59-5)54-15-13-53(14-16-54)17-19-61-21-20-60-18-12-48-43(57)30-47(4)28-34-22-32(2)23-35(25-34)29-47/h6-11,24,26-27,31-32,34-35H,1,12-23,25,28-30H2,2-5H3,(H,48,57)(H,50,56)(H,49,51,52)
InChIKeyOKOXXUNOQUGRQR-UHFFFAOYSA-N
MW835.06 g/mol
LogP6.48
Rot. Bonds18

About N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 174178413) has the molecular formula C47H62N8O6 and a molecular weight of 835.06 g/mol. Its IUPAC name is N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID174178413
Molecular FormulaC47H62N8O6
Molecular Weight835.06 g/mol
Exact Mass834.48
IUPAC NameN-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCOCCOCCNC(=O)CC6(C)CC7CC(C)CC(C7)C6)CC5)cc4OC)nc32)c1
InChIInChI=1S/C47H62N8O6/c1-6-42(56)50-36-8-7-9-38(26-36)55-44(58)24-33(3)39-31-49-46(52-45(39)55)51-40-11-10-37(27-41(40)59-5)54-15-13-53(14-16-54)17-19-61-21-20-60-18-12-48-43(57)30-47(4)28-34-22-32(2)23-35(25-34)29-47/h6-11,24,26-27,31-32,34-35H,1,12-23,25,28-30H2,2-5H3,(H,48,57)(H,50,56)(H,49,51,52)
InChIKeyOKOXXUNOQUGRQR-UHFFFAOYSA-N
XLogP6.48
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 174178413) is N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCOCCOCCNC(=O)CC6(C)CC7CC(C)CC(C7)C6)CC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is OKOXXUNOQUGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N8O6/c1-6-42(56)50-36-8-7-9-38(26-36)55-44(58)24-33(3)39-31-49-46(52-45(39)55)51-40-11-10-37(27-41(40)59-5)54-15-13-53(14-16-54)17-19-61-21-20-60-18-12-48-43(57)30-47(4)28-34-22-32(2)23-35(25-34)29-47/h6-11,24,26-27,31-32,34-35H,1,12-23,25,28-30H2,2-5H3,(H,48,57)(H,50,56)(H,49,51,52).
What are the key properties of N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 835.06 g/mol, XLogP of 6.48, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 174178413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).