benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate

C24H28FN9O2 — CID 123514718

IUPACbenzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC(F)C(NC(=O)OCc4ccccc4)C3)nc21
InChIInChI=1S/C24H28FN9O2/c1-15(2)34-14-26-20-21(28-17-9-27-32(3)10-17)30-23(31-22(20)34)33-11-18(25)19(12-33)29-24(35)36-13-16-7-5-4-6-8-16/h4-10,14-15,18-19H,11-13H2,1-3H3,(H,29,35)(H,28,30,31)
InChIKeyXJMLUXGQXUCZIS-UHFFFAOYSA-N
MW493.55 g/mol
LogP3.34
Rot. Bonds7

About benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate

benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 123514718) has the molecular formula C24H28FN9O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID123514718
Molecular FormulaC24H28FN9O2
Molecular Weight493.55 g/mol
Exact Mass493.23
IUPAC Namebenzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC(F)C(NC(=O)OCc4ccccc4)C3)nc21
InChIInChI=1S/C24H28FN9O2/c1-15(2)34-14-26-20-21(28-17-9-27-32(3)10-17)30-23(31-22(20)34)33-11-18(25)19(12-33)29-24(35)36-13-16-7-5-4-6-8-16/h4-10,14-15,18-19H,11-13H2,1-3H3,(H,29,35)(H,28,30,31)
InChIKeyXJMLUXGQXUCZIS-UHFFFAOYSA-N
XLogP3.34
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate 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

benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
US10640495, Example I-118
CID 135226264
US10640495, Example I-141
CID 135226275
US10640495, Example I-142
CID 135226279
US10640495, Example I-72
CID 135230657
US10640495, Example I-126
CID 135230679
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308
Benzyl 3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)pyrrolidine-1-carboxylate
CID 136491527
benzyl (3S,4R)-3-ethyl-4-(3H-imidazo(1,2-a)pyrrolo-(2,3-e)pyrazin-8-yl)pyrrolidine-1-carboxylate
CID 129054355

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate (CID 123514718) is benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC(F)C(NC(=O)OCc4ccccc4)C3)nc21.
What is the InChIKey of benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is XJMLUXGQXUCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O2/c1-15(2)34-14-26-20-21(28-17-9-27-32(3)10-17)30-23(31-22(20)34)33-11-18(25)19(12-33)29-24(35)36-13-16-7-5-4-6-8-16/h4-10,14-15,18-19H,11-13H2,1-3H3,(H,29,35)(H,28,30,31).
What are the key properties of benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 493.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123514718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).