N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide

C14H19F2N5O2 — CID 162761842

IUPACN-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC(F)F)nc1N1CCN(C)CC1
InChIInChI=1S/C14H19F2N5O2/c1-3-11(22)18-10-8-9(17)13(23-14(15)16)19-12(10)21-6-4-20(2)5-7-21/h3,8,14H,1,4-7,17H2,2H3,(H,18,22)
InChIKeyWWNGIOSJSMBCHZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.14
Rot. Bonds5

About N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide

N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 162761842) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide
PubChem CID162761842
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC NameN-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N)c(OC(F)F)nc1N1CCN(C)CC1
InChIInChI=1S/C14H19F2N5O2/c1-3-11(22)18-10-8-9(17)13(23-14(15)16)19-12(10)21-6-4-20(2)5-7-21/h3,8,14H,1,4-7,17H2,2H3,(H,18,22)
InChIKeyWWNGIOSJSMBCHZ-UHFFFAOYSA-N
XLogP1.14
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
CID 159739064
N-[5-amino-4-methoxy-2-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]prop-2-enamide
CID 145022818
N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
CID 118420633
N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[1-(oxan-4-yl)-2-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 178145807
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
N-[5-[[1-(4,4-difluorocyclohexyl)-2-oxo-3-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(difluoromethoxy)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178145826
N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
CID 156697202
N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 146401353
N-[2-[(6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-amino-4-methoxyphenyl]prop-2-enamide
CID 139377702
N-[2-amino-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
CID 90333510
N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
CID 141477762
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide (CID 162761842) is N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(N)c(OC(F)F)nc1N1CCN(C)CC1.
What is the InChIKey of N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is WWNGIOSJSMBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-3-11(22)18-10-8-9(17)13(23-14(15)16)19-12(10)21-6-4-20(2)5-7-21/h3,8,14H,1,4-7,17H2,2H3,(H,18,22).
What are the key properties of N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide?
N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 162761842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).