[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate

C24H28N8O4 — CID 135203774

IUPAC[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate
SMILESCn1cc(Nc2nccc(NC(=O)Oc3cccc(NC(=O)/C=C/CN4CCC(O)CC4)c3)n2)cn1
InChIInChI=1S/C24H28N8O4/c1-31-16-18(15-26-31)28-23-25-10-7-21(29-23)30-24(35)36-20-5-2-4-17(14-20)27-22(34)6-3-11-32-12-8-19(33)9-13-32/h2-7,10,14-16,19,33H,8-9,11-13H2,1H3,(H,27,34)(H2,25,28,29,30,35)/b6-3+
InChIKeyFBTNNLWXSOUJNP-ZZXKWVIFSA-N
MW492.54 g/mol
LogP2.52
Rot. Bonds8

About [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate

[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate (PubChem CID 135203774) has the molecular formula C24H28N8O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate
PubChem CID135203774
Molecular FormulaC24H28N8O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate
SMILESCn1cc(Nc2nccc(NC(=O)Oc3cccc(NC(=O)/C=C/CN4CCC(O)CC4)c3)n2)cn1
InChIInChI=1S/C24H28N8O4/c1-31-16-18(15-26-31)28-23-25-10-7-21(29-23)30-24(35)36-20-5-2-4-17(14-20)27-22(34)6-3-11-32-12-8-19(33)9-13-32/h2-7,10,14-16,19,33H,8-9,11-13H2,1H3,(H,27,34)(H2,25,28,29,30,35)/b6-3+
InChIKeyFBTNNLWXSOUJNP-ZZXKWVIFSA-N
XLogP2.52
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112887387
(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
CID 144587219
(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280570
(4-chlorophenyl)methyl N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496672
2-isocyano-1-[(2R)-2-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 123298903
N-[4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]prop-2-ynamide
CID 141378227
4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 123269194
4-[3-(1-methylpiperidin-4-yl)oxyanilino]-2-[(1-methylpyrazol-4-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172628955
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
CID 143794355
(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155556321
[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-[3-(prop-2-enoylamino)phenyl]carbamic acid
CID 126483642
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate?
The IUPAC name of [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate (CID 135203774) is [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate is Cn1cc(Nc2nccc(NC(=O)Oc3cccc(NC(=O)/C=C/CN4CCC(O)CC4)c3)n2)cn1.
What is the InChIKey of [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate?
The InChIKey is FBTNNLWXSOUJNP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C24H28N8O4/c1-31-16-18(15-26-31)28-23-25-10-7-21(29-23)30-24(35)36-20-5-2-4-17(14-20)27-22(34)6-3-11-32-12-8-19(33)9-13-32/h2-7,10,14-16,19,33H,8-9,11-13H2,1H3,(H,27,34)(H2,25,28,29,30,35)/b6-3+.
What are the key properties of [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate?
[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 135203774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).