1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one

C18H20ClN7O3 — CID 89457089

About 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 89457089) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 89457089
• Molecular Formula: C18H20ClN7O3
• Molecular Weight: 417.86 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](O)C1
• InChI: InChI=1S/C18H20ClN7O3/c1-3-14(28)26-6-10(13(27)8-26)9-29-17-15-12(19)5-20-16(15)23-18(24-17)22-11-4-21-25(2)7-11/h3-5,7,10,13,27H,1,6,8-9H2,2H3,(H2,20,22,23,24)/t10-,13+/m1/s1
• InChIKey: WXAGFSCXMRRCME-MFKMUULPSA-N
• XLogP: 1.47
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.86
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 89457089) is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](O)C1.

What is the InChIKey of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WXAGFSCXMRRCME-MFKMUULPSA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-3-14(28)26-6-10(13(27)8-26)9-29-17-15-12(19)5-20-16(15)23-18(24-17)22-11-4-21-25(2)7-11/h3-5,7,10,13,27H,1,6,8-9H2,2H3,(H2,20,22,23,24)/t10-,13+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 417.86 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89457089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).