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

C30H35F2N7O2 — CID 129077406

IUPACN-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(Cc4cc(F)cc(F)c4)cnc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H35F2N7O2/c1-39-8-4-19(5-9-39)20-2-3-25(26(15-20)36-23-6-10-41-11-7-23)30(40)38-29(34)27-28(33)35-17-24(37-27)14-18-12-21(31)16-22(32)13-18/h2-3,12-13,15-17,19,23,36H,4-11,14H2,1H3,(H2,33,35)(H2,34,38,40)
InChIKeyBQDKISHXYLVBHV-UHFFFAOYSA-N
MW563.65 g/mol
LogP3.87
Rot. Bonds7

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

N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077406) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID129077406
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(Cc4cc(F)cc(F)c4)cnc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H35F2N7O2/c1-39-8-4-19(5-9-39)20-2-3-25(26(15-20)36-23-6-10-41-11-7-23)30(40)38-29(34)27-28(33)35-17-24(37-27)14-18-12-21(31)16-22(32)13-18/h2-3,12-13,15-17,19,23,36H,4-11,14H2,1H3,(H2,33,35)(H2,34,38,40)
InChIKeyBQDKISHXYLVBHV-UHFFFAOYSA-N
XLogP3.87
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
{4-[3-(6-Amino-pyridin-3-ylethynyl)-2-ethyl-pyridin-4-yl]-2-fluoro-phenyl}-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-methanone
CID 49801085
(S)-N-(2-amino-1-(3-fluoro-5-iodophenyl)ethyl)-4-(3-amino-6-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yl)-2-fluorobenzamide
CID 118045684
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-amino-1-phenylethyl]-2-fluorobenzamide
CID 118046266
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 118046581
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118046935
3-amino-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazine-2-carboxamide
CID 16745817
3-amino-N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazine-2-carboxamide
CID 16746148
N-[4-methyl-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-oxane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168269312
{4-[2-Ethyl-3-(6-methylamino-pyridin-3-ylethynyl)-pyridin-4-yl]-2-fluoro-phenyl}-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-methanone
CID 49801087
[4-[3-[2-(6-Amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 58235263
4-(4-(5-amino-6-(5-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-yl)pyrazin-2-yl)phenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 70654389

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 129077406) is N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(Cc4cc(F)cc(F)c4)cnc3N)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is BQDKISHXYLVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-39-8-4-19(5-9-39)20-2-3-25(26(15-20)36-23-6-10-41-11-7-23)30(40)38-29(34)27-28(33)35-17-24(37-27)14-18-12-21(31)16-22(32)13-18/h2-3,12-13,15-17,19,23,36H,4-11,14H2,1H3,(H2,33,35)(H2,34,38,40).
What are the key properties of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 563.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).