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

C20H24ClN7O4 — CID 123970900

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

1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 123970900) has the molecular formula C20H24ClN7O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 123970900
• Molecular Formula: C20H24ClN7O4
• Molecular Weight: 461.91 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(COc2nc(Nc3cn(C)nc3OC)nc3[nH]cc(Cl)c23)C(OC)C1
• InChI: InChI=1S/C20H24ClN7O4/c1-5-15(29)28-7-11(14(9-28)30-3)10-32-19-16-12(21)6-22-17(16)24-20(25-19)23-13-8-27(2)26-18(13)31-4/h5-6,8,11,14H,1,7,9-10H2,2-4H3,(H2,22,23,24,25)
• InChIKey: VXFCOKICGMYFFQ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.91
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one (CID 123970900) is 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(COc2nc(Nc3cn(C)nc3OC)nc3[nH]cc(Cl)c23)C(OC)C1.

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

The InChIKey is VXFCOKICGMYFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O4/c1-5-15(29)28-7-11(14(9-28)30-3)10-32-19-16-12(21)6-22-17(16)24-20(25-19)23-13-8-27(2)26-18(13)31-4/h5-6,8,11,14H,1,7,9-10H2,2-4H3,(H2,22,23,24,25).

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

1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 461.91 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-chloro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123970900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).