1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one

C15H17ClN4O2 — CID 142615177

IUPAC1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(C)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4O2/c1-3-12(21)20-6-4-5-10(8-20)22-15-13-11(16)7-17-14(13)18-9(2)19-15/h3,7,10H,1,4-6,8H2,2H3,(H,17,18,19)
InChIKeyAFZGNNNPOOYWOA-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.48
Rot. Bonds3

About 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one

1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142615177) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID142615177
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Oc2nc(C)nc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4O2/c1-3-12(21)20-6-4-5-10(8-20)22-15-13-11(16)7-17-14(13)18-9(2)19-15/h3,7,10H,1,4-6,8H2,2H3,(H,17,18,19)
InChIKeyAFZGNNNPOOYWOA-UHFFFAOYSA-N
XLogP2.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-[[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155161256
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174676
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
1-[(3R)-3-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 122470528
4,5-dichloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 123651895
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-1-prop-2-enoylpiperidin-3-yl]oxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 155757674
(1-prop-2-enoylpiperidin-3-yl) ethanesulfonate
CID 175033665
1-[3-(1,1-difluoroethoxy)piperidin-1-yl]prop-2-en-1-one;ethane
CID 164539268
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethoxy]boronic acid
CID 155759436

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one (CID 142615177) is 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Oc2nc(C)nc3[nH]cc(Cl)c23)C1.
What is the InChIKey of 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AFZGNNNPOOYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-3-12(21)20-6-4-5-10(8-20)22-15-13-11(16)7-17-14(13)18-9(2)19-15/h3,7,10H,1,4-6,8H2,2H3,(H,17,18,19).
What are the key properties of 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one?
1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 320.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).