2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C46H60N10O4 — CID 135257931

IUPAC2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CCc1ccc(OCCN2CCCC2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIInChI=1S/C46H60N10O4/c1-4-36(5-2)55-41(57)27-33-31-48-46(52-43(33)55)50-40-29-39(60-26-24-54-21-9-10-22-54)16-12-32(40)11-15-37(6-3)56-42(58)28-34-30-47-45(51-44(34)56)49-35-13-17-38(18-14-35)59-25-23-53-19-7-8-20-53/h12-14,16-18,29-31,36-37H,4-11,15,19-28H2,1-3H3,(H,47,49,51)(H,48,50,52)
InChIKeyUQJLFMRZERYQOA-UHFFFAOYSA-N
MW817.05 g/mol
LogP7.08
Rot. Bonds20

About 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 135257931) has the molecular formula C46H60N10O4 and a molecular weight of 817.05 g/mol. Its IUPAC name is 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID135257931
Molecular FormulaC46H60N10O4
Molecular Weight817.05 g/mol
Exact Mass816.48
IUPAC Name2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(CCc1ccc(OCCN2CCCC2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21
InChIInChI=1S/C46H60N10O4/c1-4-36(5-2)55-41(57)27-33-31-48-46(52-43(33)55)50-40-29-39(60-26-24-54-21-9-10-22-54)16-12-32(40)11-15-37(6-3)56-42(58)28-34-30-47-45(51-44(34)56)49-35-13-17-38(18-14-35)59-25-23-53-19-7-8-20-53/h12-14,16-18,29-31,36-37H,4-11,15,19-28H2,1-3H3,(H,47,49,51)(H,48,50,52)
InChIKeyUQJLFMRZERYQOA-UHFFFAOYSA-N
XLogP7.08
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.05
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one 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-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160757148
7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 58015965
2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58016003
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide
CID 167082425
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
CID 162168380
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride
CID 67518094
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 135257931) is 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(CCc1ccc(OCCN2CCCC2)cc1Nc1ncc2c(n1)N(C(CC)CC)C(=O)C2)N1C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UQJLFMRZERYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N10O4/c1-4-36(5-2)55-41(57)27-33-31-48-46(52-43(33)55)50-40-29-39(60-26-24-54-21-9-10-22-54)16-12-32(40)11-15-37(6-3)56-42(58)28-34-30-47-45(51-44(34)56)49-35-13-17-38(18-14-35)59-25-23-53-19-7-8-20-53/h12-14,16-18,29-31,36-37H,4-11,15,19-28H2,1-3H3,(H,47,49,51)(H,48,50,52).
What are the key properties of 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 817.05 g/mol, XLogP of 7.08, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[6-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-5-(2-pyrrolidin-1-ylethoxy)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 135257931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).