1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C24H32FN5O — CID 145095391

IUPAC1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc(CC(C)C)c(CC)c3)ncc2F)C1
InChIInChI=1S/C24H32FN5O/c1-5-17-13-19(10-9-18(17)12-16(3)4)28-24-26-14-21(25)23(29-24)27-20-8-7-11-30(15-20)22(31)6-2/h6,9-10,13-14,16,20H,2,5,7-8,11-12,15H2,1,3-4H3,(H2,26,27,28,29)
InChIKeyXPWZGAFPJIBZLU-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.71
Rot. Bonds8

About 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145095391) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID145095391
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc(CC(C)C)c(CC)c3)ncc2F)C1
InChIInChI=1S/C24H32FN5O/c1-5-17-13-19(10-9-18(17)12-16(3)4)28-24-26-14-21(25)23(29-24)27-20-8-7-11-30(15-20)22(31)6-2/h6,9-10,13-14,16,20H,2,5,7-8,11-12,15H2,1,3-4H3,(H2,26,27,28,29)
InChIKeyXPWZGAFPJIBZLU-UHFFFAOYSA-N
XLogP4.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
1-[(3R)-3-[[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375384
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
1-[3-[[2-[(2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375587
7-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 121375451
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375468
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-amine;1-[(3R)-3-[[2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 158100618

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 145095391) is 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(CC(C)C)c(CC)c3)ncc2F)C1.
What is the InChIKey of 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XPWZGAFPJIBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-5-17-13-19(10-9-18(17)12-16(3)4)28-24-26-14-21(25)23(29-24)27-20-8-7-11-30(15-20)22(31)6-2/h6,9-10,13-14,16,20H,2,5,7-8,11-12,15H2,1,3-4H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145095391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).