2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide

C28H40N12O — CID 142449524

IUPAC2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
SMILESCN/N=C\c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CN3CCC(C/C(N)=N/NN)CC3)cc2)c1C=O
InChIInChI=1S/C28H40N12O/c1-32-33-17-25-24(19-41)27(36-28(35-25)40-14-9-20(6-11-29)10-15-40)34-23-4-2-22(3-5-23)18-39-12-7-21(8-13-39)16-26(30)37-38-31/h2-5,17,19-21,32,38H,6-10,12-16,18,31H2,1H3,(H2,30,37)(H,34,35,36)/b33-17-
InChIKeySZBHIMZGQXWLIP-FZPRHHONSA-N
MW560.71 g/mol
LogP2.05
Rot. Bonds12

About 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide

2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (PubChem CID 142449524) has the molecular formula C28H40N12O and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide.

Molecular Properties

Compound Name2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
PubChem CID142449524
Molecular FormulaC28H40N12O
Molecular Weight560.71 g/mol
Exact Mass560.34
IUPAC Name2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide
SMILESCN/N=C\c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CN3CCC(C/C(N)=N/NN)CC3)cc2)c1C=O
InChIInChI=1S/C28H40N12O/c1-32-33-17-25-24(19-41)27(36-28(35-25)40-14-9-20(6-11-29)10-15-40)34-23-4-2-22(3-5-23)18-39-12-7-21(8-13-39)16-26(30)37-38-31/h2-5,17,19-21,32,38H,6-10,12-16,18,31H2,1H3,(H2,30,37)(H,34,35,36)/b33-17-
InChIKeySZBHIMZGQXWLIP-FZPRHHONSA-N
XLogP2.05
TPSA185.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?
The IUPAC name of 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide (CID 142449524) is 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide.
What is the SMILES notation for 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?
The canonical SMILES for 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide is CN/N=C\c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(CN3CCC(C/C(N)=N/NN)CC3)cc2)c1C=O.
What is the InChIKey of 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?
The InChIKey is SZBHIMZGQXWLIP-FZPRHHONSA-N. The full InChI is InChI=1S/C28H40N12O/c1-32-33-17-25-24(19-41)27(36-28(35-25)40-14-9-20(6-11-29)10-15-40)34-23-4-2-22(3-5-23)18-39-12-7-21(8-13-39)16-26(30)37-38-31/h2-5,17,19-21,32,38H,6-10,12-16,18,31H2,1H3,(H2,30,37)(H,34,35,36)/b33-17-.
What are the key properties of 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide?
2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide has a molecular weight of 560.71 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-formyl-6-[(Z)-(methylhydrazinylidene)methyl]pyrimidin-4-yl]amino]phenyl]methyl]piperidin-4-yl]-N'-hydrazinylethanimidamide is sourced from PubChem (CID 142449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).