methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C25H28N6O3 — CID 58447954

IUPACmethyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C25H28N6O3/c1-17-12-19(15-28-24(17)20-6-7-26-18(2)13-20)14-23(32)29-22-5-4-21(16-27-22)30-8-10-31(11-9-30)25(33)34-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29,32)
InChIKeyVCHHZXZFRONTDH-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.23
Rot. Bonds5

About methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58447954) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58447954
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Namemethyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1
InChIInChI=1S/C25H28N6O3/c1-17-12-19(15-28-24(17)20-6-7-26-18(2)13-20)14-23(32)29-22-5-4-21(16-27-22)30-8-10-31(11-9-30)25(33)34-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29,32)
InChIKeyVCHHZXZFRONTDH-UHFFFAOYSA-N
XLogP3.23
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Wnt-974
CID 46926973
Las-101057
CID 16071896
BPKDi
CID 46901383
Gnf6231
CID 46927297
2-Ethyl-9-methyl-13-[2-(pyridin-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470731
2-Ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470752
4-(cyclohexylmethyl)-6-(pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272888
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
6-Piperazin-1-yl-2'-(tetrahydropyran-4-ylamino)-[2,4']bipyridinyl-4-carboxylic acid amide
CID 46901385
2-Piperazin-1-yl-6-[2-(propan-2-ylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46901542
US10251893, Cpd 51
CID 46926891
N-[2,3'-Bipyridin]-6'-yl-2',3-dimethyl[2,4'-bipyridine]-5-acetamide
CID 46927131

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58447954) is methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VCHHZXZFRONTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-12-19(15-28-24(17)20-6-7-26-18(2)13-20)14-23(32)29-22-5-4-21(16-27-22)30-8-10-31(11-9-30)25(33)34-3/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29,32).
What are the key properties of methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58447954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).