[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C23H29N7O3 — CID 118721534

IUPAC[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C)(C)C3)c12
InChIInChI=1S/C23H29N7O3/c1-15-12-24-19-18(15)20(26-14-25-19)29-9-10-30(23(2,3)13-29)21(31)27-16-7-6-8-17(11-16)33-22(32)28(4)5/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,27,31)(H,24,25,26)
InChIKeyQWHZASKMCDGNML-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.46
Rot. Bonds3

About [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 118721534) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID118721534
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C)(C)C3)c12
InChIInChI=1S/C23H29N7O3/c1-15-12-24-19-18(15)20(26-14-25-19)29-9-10-30(23(2,3)13-29)21(31)27-16-7-6-8-17(11-16)33-22(32)28(4)5/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,27,31)(H,24,25,26)
InChIKeyQWHZASKMCDGNML-UHFFFAOYSA-N
XLogP3.46
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90832560
[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 127047267
(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
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
[3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 162362037
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-3-fluorobenzamide
CID 46837905
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 166680271
N-[3-[3-[3-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362106
3-(anilinomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
CID 69186475
3-fluoro-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-4-yl)azetidine-3-carboxamide
CID 172895443

Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [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) is [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)C(C)(C)C3)c12.
What is the InChIKey of [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is QWHZASKMCDGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-15-12-24-19-18(15)20(26-14-25-19)29-9-10-30(23(2,3)13-29)21(31)27-16-7-6-8-17(11-16)33-22(32)28(4)5/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,27,31)(H,24,25,26).
What are the key properties of [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 451.53 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 118721534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).