methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate

C24H35N5O2 — CID 129033614

IUPACmethyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCN(C(C)C)CC2)cc(C(=O)OC)nc1N/C(C=C)=C/C)C1CCC1
InChIInChI=1S/C24H35N5O2/c1-6-18(7-2)26-23-21(22(25)17-9-8-10-17)20(15-19(27-23)24(30)31-5)29-13-11-28(12-14-29)16(3)4/h6-7,15-17,25H,1,8-14H2,2-5H3,(H,26,27)/b18-7+,25-22+
InChIKeyRHOAVLSZBDUILW-YKEDDLPOSA-N
MW425.58 g/mol
LogP4.07
Rot. Bonds8

About methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate

methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate (PubChem CID 129033614) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate
PubChem CID129033614
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Namemethyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCN(C(C)C)CC2)cc(C(=O)OC)nc1N/C(C=C)=C/C)C1CCC1
InChIInChI=1S/C24H35N5O2/c1-6-18(7-2)26-23-21(22(25)17-9-8-10-17)20(15-19(27-23)24(30)31-5)29-13-11-28(12-14-29)16(3)4/h6-7,15-17,25H,1,8-14H2,2-5H3,(H,26,27)/b18-7+,25-22+
InChIKeyRHOAVLSZBDUILW-YKEDDLPOSA-N
XLogP4.07
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 145290566
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate (CID 129033614) is methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCN(C(C)C)CC2)cc(C(=O)OC)nc1N/C(C=C)=C/C)C1CCC1.
What is the InChIKey of methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate?
The InChIKey is RHOAVLSZBDUILW-YKEDDLPOSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-6-18(7-2)26-23-21(22(25)17-9-8-10-17)20(15-19(27-23)24(30)31-5)29-13-11-28(12-14-29)16(3)4/h6-7,15-17,25H,1,8-14H2,2-5H3,(H,26,27)/b18-7+,25-22+.
What are the key properties of methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate?
methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate has a molecular weight of 425.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclobutanecarboximidoyl)-6-[[(3E)-penta-1,3-dien-3-yl]amino]-4-(4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 129033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).