1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one

C23H33N7O3 — CID 142386975

IUPAC1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ncc(C(C)Nc3nccc(N[C@H](CO)C(C)C)n3)cn2)CC1
InChIInChI=1S/C23H33N7O3/c1-5-21(32)30-10-7-18(8-11-30)33-23-25-12-17(13-26-23)16(4)27-22-24-9-6-20(29-22)28-19(14-31)15(2)3/h5-6,9,12-13,15-16,18-19,31H,1,7-8,10-11,14H2,2-4H3,(H2,24,27,28,29)/t16?,19-/m1/s1
InChIKeyDBKMQVCQNBLTES-LRTDYKAYSA-N
MW455.56 g/mol
LogP2.42
Rot. Bonds10

About 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 142386975) has the molecular formula C23H33N7O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID142386975
Molecular FormulaC23H33N7O3
Molecular Weight455.56 g/mol
Exact Mass455.26
IUPAC Name1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ncc(C(C)Nc3nccc(N[C@H](CO)C(C)C)n3)cn2)CC1
InChIInChI=1S/C23H33N7O3/c1-5-21(32)30-10-7-18(8-11-30)33-23-25-12-17(13-26-23)16(4)27-22-24-9-6-20(29-22)28-19(14-31)15(2)3/h5-6,9,12-13,15-16,18-19,31H,1,7-8,10-11,14H2,2-4H3,(H2,24,27,28,29)/t16?,19-/m1/s1
InChIKeyDBKMQVCQNBLTES-LRTDYKAYSA-N
XLogP2.42
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

4-propan-2-yl-3-[2-[[(1S)-1-[2-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 166912982
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-methyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442641
1-(cyclopropylmethyl)-7-[[(1S)-1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 166926376
9-cyclopentyl-2-[[(1S)-1-[4-[3-methyl-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]ethyl]amino]-7H-purin-8-one
CID 167242681
7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 166925985
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353
4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507547
4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507696
7-[1-[4-[2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 135125143

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 142386975) is 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ncc(C(C)Nc3nccc(N[C@H](CO)C(C)C)n3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is DBKMQVCQNBLTES-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H33N7O3/c1-5-21(32)30-10-7-18(8-11-30)33-23-25-12-17(13-26-23)16(4)27-22-24-9-6-20(29-22)28-19(14-31)15(2)3/h5-6,9,12-13,15-16,18-19,31H,1,7-8,10-11,14H2,2-4H3,(H2,24,27,28,29)/t16?,19-/m1/s1.
What are the key properties of 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.56 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]pyrimidin-2-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).