N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide

C26H23F2N5O2 — CID 122475643

IUPACN-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1
InChIInChI=1S/C26H23F2N5O2/c1-2-24(34)30-18-5-3-4-17(14-18)21-8-6-19-15-29-23(16-33(19)21)31-20-7-9-22(26(28)25(20)27)32-10-12-35-13-11-32/h2-9,14-16,31H,1,10-13H2,(H,30,34)
InChIKeyGBOHDXCQGHZUPN-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.98
Rot. Bonds6

About N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide

N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide (PubChem CID 122475643) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
PubChem CID122475643
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC NameN-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1
InChIInChI=1S/C26H23F2N5O2/c1-2-24(34)30-18-5-3-4-17(14-18)21-8-6-19-15-29-23(16-33(19)21)31-20-7-9-22(26(28)25(20)27)32-10-12-35-13-11-32/h2-9,14-16,31H,1,10-13H2,(H,30,34)
InChIKeyGBOHDXCQGHZUPN-UHFFFAOYSA-N
XLogP4.98
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.98
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

N-[3-[6-(2,3-difluoro-4-morpholin-4-ylanilino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]prop-2-enamide
CID 122475611
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475833
N-[3-[5-(2,3-difluoro-4-morpholin-4-ylanilino)pyrazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475429
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475265
N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122616635
N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474959
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010983
N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
CID 163280640
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide (CID 122475643) is N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(N5CCOCC5)c(F)c4F)cn23)c1.
What is the InChIKey of N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide?
The InChIKey is GBOHDXCQGHZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c1-2-24(34)30-18-5-3-4-17(14-18)21-8-6-19-15-29-23(16-33(19)21)31-20-7-9-22(26(28)25(20)27)32-10-12-35-13-11-32/h2-9,14-16,31H,1,10-13H2,(H,30,34).
What are the key properties of N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide?
N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide has a molecular weight of 475.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,3-difluoro-4-morpholin-4-ylanilino)pyrrolo[1,2-a]pyrazin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).