N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C24H25N7O2 — CID 162671992

IUPACN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C24H25N7O2/c1-2-21(32)27-19-7-6-8-20(15-19)29-24-26-16-25-23(30-24)28-18-11-9-17(10-12-18)22(33)31-13-4-3-5-14-31/h2,6-12,15-16H,1,3-5,13-14H2,(H,27,32)(H2,25,26,28,29,30)
InChIKeyPIDFACDPHSZEFT-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.11
Rot. Bonds7

About N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162671992) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID162671992
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC NameN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C24H25N7O2/c1-2-21(32)27-19-7-6-8-20(15-19)29-24-26-16-25-23(30-24)28-18-11-9-17(10-12-18)22(33)31-13-4-3-5-14-31/h2,6-12,15-16H,1,3-5,13-14H2,(H,27,32)(H2,25,26,28,29,30)
InChIKeyPIDFACDPHSZEFT-UHFFFAOYSA-N
XLogP4.11
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Jnk-IN-2
CID 57340680
(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 25123232
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 25128184
N-[3-[[4-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45136898
1-[6-[[4-[4-(Piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 151235424
N-[2-methyl-5-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 152011470
[4-[[4-(Methylamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-1-piperidyl]-phenyl-methanone
CID 57394870
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 71813143
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-ethylbenzamide
CID 71813144
2-[[4-[4-(aminomethyl)anilino]-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
CID 71813145
[4-(Benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708992
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(propanoylamino)benzamide
CID 145985492

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 162671992) is N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PIDFACDPHSZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-2-21(32)27-19-7-6-8-20(15-19)29-24-26-16-25-23(30-24)28-18-11-9-17(10-12-18)22(33)31-13-4-3-5-14-31/h2,6-12,15-16H,1,3-5,13-14H2,(H,27,32)(H2,25,26,28,29,30).
What are the key properties of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 443.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162671992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).