3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

C18H23N5O3 — CID 146361961

IUPAC3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)CCOC)c23)C1
InChIInChI=1S/C18H23N5O3/c1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18/h3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22)/t12-/m1/s1
InChIKeyIYMNQZIVYOEMJB-GFCCVEGCSA-N
MW357.41 g/mol
LogP1.77
Rot. Bonds7

About 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (PubChem CID 146361961) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
PubChem CID146361961
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)CCOC)c23)C1
InChIInChI=1S/C18H23N5O3/c1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18/h3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22)/t12-/m1/s1
InChIKeyIYMNQZIVYOEMJB-GFCCVEGCSA-N
XLogP1.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (CID 146361961) is 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)CCOC)c23)C1.
What is the InChIKey of 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?
The InChIKey is IYMNQZIVYOEMJB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18/h3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22)/t12-/m1/s1.
What are the key properties of 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?
3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one has a molecular weight of 357.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 146361961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).