N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide

C24H23N7O2 — CID 122616667

IUPACN-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnn3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C24H23N7O2/c1-2-22(32)27-19-5-3-4-17(14-19)21-15-26-31-16-25-24(29-23(21)31)28-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,28,29)
InChIKeyFVVLDOXRMKICGM-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.50
Rot. Bonds6

About N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide

N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide (PubChem CID 122616667) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
PubChem CID122616667
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC NameN-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnn3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C24H23N7O2/c1-2-22(32)27-19-5-3-4-17(14-19)21-15-26-31-16-25-24(29-23(21)31)28-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,28,29)
InChIKeyFVVLDOXRMKICGM-UHFFFAOYSA-N
XLogP3.50
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 27
CID 44233641
4-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyridin-2-one
CID 5329469
Wye-354
CID 44219749
Pyrazolo pyrimidine, 7
CID 44232914
Pyrazolo pyrimidine, 11
CID 44232916

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide (CID 122616667) is N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnn3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?
The InChIKey is FVVLDOXRMKICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-2-22(32)27-19-5-3-4-17(14-19)21-15-26-31-16-25-24(29-23(21)31)28-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h2-9,14-16H,1,10-13H2,(H,27,32)(H,28,29).
What are the key properties of N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide has a molecular weight of 441.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122616667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).