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

C20H24ClN7O3 — CID 89457151

About 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 89457151) has the molecular formula C20H24ClN7O3 and a molecular weight of 445.91 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-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 89457151
• Molecular Formula: C20H24ClN7O3
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](COC)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1
• InChI: InChI=1S/C20H24ClN7O3/c1-4-16(29)28-7-12(10-30-3)13(8-28)11-31-19-17-15(21)6-22-18(17)25-20(26-19)24-14-5-23-27(2)9-14/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H2,22,24,25,26)/t12-,13-/m1/s1
• InChIKey: ZBGGBRQHYYAQQU-CHWSQXEVSA-N
• XLogP: 2.37
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 89457151) is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](COC)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZBGGBRQHYYAQQU-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24ClN7O3/c1-4-16(29)28-7-12(10-30-3)13(8-28)11-31-19-17-15(21)6-22-18(17)25-20(26-19)24-14-5-23-27(2)9-14/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H2,22,24,25,26)/t12-,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-(methoxymethyl)pyrrolidin-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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 445.91 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89457151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).