N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C24H23FN6O2 — CID 90832560

IUPACN-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Oc5ccc(F)cc5)c4)CC3)c12
InChIInChI=1S/C24H23FN6O2/c1-16-14-26-22-21(16)23(28-15-27-22)30-9-11-31(12-10-30)24(32)29-18-3-2-4-20(13-18)33-19-7-5-17(25)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyTUCUQVNAXIYKGJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.55
Rot. Bonds4

About N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90832560) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90832560
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC NameN-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Oc5ccc(F)cc5)c4)CC3)c12
InChIInChI=1S/C24H23FN6O2/c1-16-14-26-22-21(16)23(28-15-27-22)30-9-11-31(12-10-30)24(32)29-18-3-2-4-20(13-18)33-19-7-5-17(25)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyTUCUQVNAXIYKGJ-UHFFFAOYSA-N
XLogP4.55
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 118721534
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362039
N-[3-(2,3-dihydro-1H-indol-5-yloxy)-5-fluorophenyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11691611
N-(3-fluorophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361969
[3-[[4-[[(1-aminocyclopropanecarbonyl)amino]methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 118091269
(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25188614
4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 123468186
N-(4-phenoxyphenyl)-4-(7-propan-2-yloxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707669
propan-2-yl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189160
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10166902
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90832560) is N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Oc5ccc(F)cc5)c4)CC3)c12.
What is the InChIKey of N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is TUCUQVNAXIYKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-16-14-26-22-21(16)23(28-15-27-22)30-9-11-31(12-10-30)24(32)29-18-3-2-4-20(13-18)33-19-7-5-17(25)6-8-19/h2-8,13-15H,9-12H2,1H3,(H,29,32)(H,26,27,28).
What are the key properties of N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90832560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).