3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole

C27H35N7O — CID 143359608

IUPAC3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole
SMILESCOCc1cccc2[nH]c(C)nc12.[H]/N=C(\C)c1cc(-c2cncc(CNC(C)C)c2C)cnc1N
InChIInChI=1S/C17H23N5.C10H12N2O/c1-10(2)21-8-14-6-20-9-16(11(14)3)13-5-15(12(4)18)17(19)22-7-13;1-7-11-9-5-3-4-8(6-13-2)10(9)12-7/h5-7,9-10,18,21H,8H2,1-4H3,(H2,19,22);3-5H,6H2,1-2H3,(H,11,12)/b18-12+;
InChIKeyOANBZPCRGDMGLH-XMMWENQYSA-N
MW473.63 g/mol
LogP4.94
Rot. Bonds7

About 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole

3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole (PubChem CID 143359608) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole
PubChem CID143359608
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole
SMILESCOCc1cccc2[nH]c(C)nc12.[H]/N=C(\C)c1cc(-c2cncc(CNC(C)C)c2C)cnc1N
InChIInChI=1S/C17H23N5.C10H12N2O/c1-10(2)21-8-14-6-20-9-16(11(14)3)13-5-15(12(4)18)17(19)22-7-13;1-7-11-9-5-3-4-8(6-13-2)10(9)12-7/h5-7,9-10,18,21H,8H2,1-4H3,(H2,19,22);3-5H,6H2,1-2H3,(H,11,12)/b18-12+;
InChIKeyOANBZPCRGDMGLH-XMMWENQYSA-N
XLogP4.94
TPSA125.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole?
The IUPAC name of 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole (CID 143359608) is 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole.
What is the SMILES notation for 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole?
The canonical SMILES for 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole is COCc1cccc2[nH]c(C)nc12.[H]/N=C(\C)c1cc(-c2cncc(CNC(C)C)c2C)cnc1N.
What is the InChIKey of 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole?
The InChIKey is OANBZPCRGDMGLH-XMMWENQYSA-N. The full InChI is InChI=1S/C17H23N5.C10H12N2O/c1-10(2)21-8-14-6-20-9-16(11(14)3)13-5-15(12(4)18)17(19)22-7-13;1-7-11-9-5-3-4-8(6-13-2)10(9)12-7/h5-7,9-10,18,21H,8H2,1-4H3,(H2,19,22);3-5H,6H2,1-2H3,(H,11,12)/b18-12+;.
What are the key properties of 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole?
3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole has a molecular weight of 473.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-5-[4-methyl-5-[(propan-2-ylamino)methyl]-3-pyridinyl]pyridin-2-amine;4-(methoxymethyl)-2-methyl-1H-benzimidazole is sourced from PubChem (CID 143359608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).