N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C37H42F2N8O2 — CID 145101658

IUPACN-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCc1cc(N)ncc1-c1cc(N)c(/C(N)=N/C(=O)c2ccc(N3CCN(C)CC3)cc2NC2CCOCC2)cc1Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H42F2N8O2/c1-22-13-35(41)43-21-32(22)30-20-33(40)31(17-24(30)14-23-15-25(38)18-26(39)16-23)36(42)45-37(48)29-4-3-28(47-9-7-46(2)8-10-47)19-34(29)44-27-5-11-49-12-6-27/h3-4,13,15-21,27,44H,5-12,14,40H2,1-2H3,(H2,41,43)(H2,42,45,48)
InChIKeyALBCHKLTCBQUSO-UHFFFAOYSA-N
MW668.79 g/mol
LogP4.98
Rot. Bonds8

About N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 145101658) has the molecular formula C37H42F2N8O2 and a molecular weight of 668.79 g/mol. Its IUPAC name is N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID145101658
Molecular FormulaC37H42F2N8O2
Molecular Weight668.79 g/mol
Exact Mass668.34
IUPAC NameN-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCc1cc(N)ncc1-c1cc(N)c(/C(N)=N/C(=O)c2ccc(N3CCN(C)CC3)cc2NC2CCOCC2)cc1Cc1cc(F)cc(F)c1
InChIInChI=1S/C37H42F2N8O2/c1-22-13-35(41)43-21-32(22)30-20-33(40)31(17-24(30)14-23-15-25(38)18-26(39)16-23)36(42)45-37(48)29-4-3-28(47-9-7-46(2)8-10-47)19-34(29)44-27-5-11-49-12-6-27/h3-4,13,15-21,27,44H,5-12,14,40H2,1-2H3,(H2,41,43)(H2,42,45,48)
InChIKeyALBCHKLTCBQUSO-UHFFFAOYSA-N
XLogP4.98
TPSA148.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.79
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 145101658) is N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is Cc1cc(N)ncc1-c1cc(N)c(/C(N)=N/C(=O)c2ccc(N3CCN(C)CC3)cc2NC2CCOCC2)cc1Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is ALBCHKLTCBQUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N8O2/c1-22-13-35(41)43-21-32(22)30-20-33(40)31(17-24(30)14-23-15-25(38)18-26(39)16-23)36(42)45-37(48)29-4-3-28(47-9-7-46(2)8-10-47)19-34(29)44-27-5-11-49-12-6-27/h3-4,13,15-21,27,44H,5-12,14,40H2,1-2H3,(H2,41,43)(H2,42,45,48).
What are the key properties of N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 668.79 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 145101658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).