methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate

C23H26FN9O2 — CID 66580252

IUPACmethyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2C(C)Nc2nc(N)nc3nc[nH]c23)CC1
InChIInChI=1S/C23H26FN9O2/c1-12-16(24)5-4-14-10-15(13(2)28-20-18-19(27-11-26-18)30-22(25)31-20)21(29-17(12)14)32-6-8-33(9-7-32)23(34)35-3/h4-5,10-11,13H,6-9H2,1-3H3,(H4,25,26,27,28,30,31)
InChIKeyOQDKJLPCVRSEKJ-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate

methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 66580252) has the molecular formula C23H26FN9O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID66580252
Molecular FormulaC23H26FN9O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Namemethyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2C(C)Nc2nc(N)nc3nc[nH]c23)CC1
InChIInChI=1S/C23H26FN9O2/c1-12-16(24)5-4-14-10-15(13(2)28-20-18-19(27-11-26-18)30-22(25)31-20)21(29-17(12)14)32-6-8-33(9-7-32)23(34)35-3/h4-5,10-11,13H,6-9H2,1-3H3,(H4,25,26,27,28,30,31)
InChIKeyOQDKJLPCVRSEKJ-UHFFFAOYSA-N
XLogP2.99
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
CID 132473018
methyl 4-(2-cyanoethyl)-4-[[3-[(1R)-2-cyano-1-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 137636727
ethyl N-[7-(benzhydrylamino)-3H-imidazo[4,5-b]pyridin-5-yl]carbamate
CID 3980164
methyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 25204216
N-[1-[8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250077
3-[(6-aminopurin-9-yl)methyl]-N,8-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]quinolin-2-amine
CID 56933328
1,3-Dimethyl-1-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]urea
CID 57402010
ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate
CID 69180487
N-[4-fluoro-3-[6-(2-methoxypyrimidin-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76314292
4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine
CID 146641278

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate (CID 66580252) is methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2C(C)Nc2nc(N)nc3nc[nH]c23)CC1.
What is the InChIKey of methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is OQDKJLPCVRSEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O2/c1-12-16(24)5-4-14-10-15(13(2)28-20-18-19(27-11-26-18)30-22(25)31-20)21(29-17(12)14)32-6-8-33(9-7-32)23(34)35-3/h4-5,10-11,13H,6-9H2,1-3H3,(H4,25,26,27,28,30,31).
What are the key properties of methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66580252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).