1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C18H25N5O2 — CID 118115889

IUPAC1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(CCOC)c23)CC[C@@H]1C
InChIInChI=1S/C18H25N5O2/c1-4-15(24)23-10-14(6-5-12(23)2)22-18-16-13(7-8-25-3)9-19-17(16)20-11-21-18/h4,9,11-12,14H,1,5-8,10H2,2-3H3,(H2,19,20,21,22)/t12-,14+/m0/s1
InChIKeyUBCSFCFHGUNEPK-GXTWGEPZSA-N
MW343.43 g/mol
LogP2.12
Rot. Bonds6

About 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 118115889) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID118115889
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(CCOC)c23)CC[C@@H]1C
InChIInChI=1S/C18H25N5O2/c1-4-15(24)23-10-14(6-5-12(23)2)22-18-16-13(7-8-25-3)9-19-17(16)20-11-21-18/h4,9,11-12,14H,1,5-8,10H2,2-3H3,(H2,19,20,21,22)/t12-,14+/m0/s1
InChIKeyUBCSFCFHGUNEPK-GXTWGEPZSA-N
XLogP2.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 118115889) is 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(CCOC)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is UBCSFCFHGUNEPK-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-15(24)23-10-14(6-5-12(23)2)22-18-16-13(7-8-25-3)9-19-17(16)20-11-21-18/h4,9,11-12,14H,1,5-8,10H2,2-3H3,(H2,19,20,21,22)/t12-,14+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118115889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).