[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane

C24H28N6O2S — CID 172537295

About [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane

[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 172537295) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 172537295
• Molecular Formula: C24H28N6O2S
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.20
• IUPAC Name: [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3ccn4CCC#C)n2)CC1
• InChI: InChI=1S/C24H28N6O2S/c1-4-5-11-29-12-7-19-18(6-10-26-23(19)29)22-27-20(24(8-9-24)33(3,25)31)15-21(28-22)30-13-14-32-16-17(30)2/h1,6-7,10,12,15,17,25H,5,8-9,11,13-14,16H2,2-3H3/t17-,33-/m1/s1
• InChIKey: IJPCRZAXQCPPFT-UAIZEJDJSA-N
• XLogP: 3.41
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane (CID 172537295) is [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3ccn4CCC#C)n2)CC1.

What is the InChIKey of [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is IJPCRZAXQCPPFT-UAIZEJDJSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-4-5-11-29-12-7-19-18(6-10-26-23(19)29)22-27-20(24(8-9-24)33(3,25)31)15-21(28-22)30-13-14-32-16-17(30)2/h1,6-7,10,12,15,17,25H,5,8-9,11,13-14,16H2,2-3H3/t17-,33-/m1/s1.

What are the key properties of [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 464.60 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 172537295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).