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

C20H27N5O2 — CID 146365495

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

1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146365495) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146365495
• Molecular Formula: C20H27N5O2
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.22
• IUPAC Name: 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Nc2ncnc3[nH]cc(C4CC4COC)c23)CCC1C
• InChI: InChI=1S/C20H27N5O2/c1-4-17(26)25-9-14(6-5-12(25)2)24-20-18-16(15-7-13(15)10-27-3)8-21-19(18)22-11-23-20/h4,8,11-15H,1,5-7,9-10H2,2-3H3,(H2,21,22,23,24)
• InChIKey: VXJWNPFDGALBRU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146365495) is 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-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-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2ncnc3[nH]cc(C4CC4COC)c23)CCC1C.

What is the InChIKey of 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is VXJWNPFDGALBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-4-17(26)25-9-14(6-5-12(25)2)24-20-18-16(15-7-13(15)10-27-3)8-21-19(18)22-11-23-20/h4,8,11-15H,1,5-7,9-10H2,2-3H3,(H2,21,22,23,24).

What are the key properties of 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).