[1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid

C22H29N7O3 — CID 67329173

About [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67329173) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 67329173
• Molecular Formula: C22H29N7O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid
• SMILES: CO[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1C(NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C22H29N7O3/c1-22(2,3)18(28-21(30)31)13-10-29(11-16(13)32-4)15-6-8-24-19-17(15)12(9-26-19)14-5-7-25-20(23)27-14/h5-9,13,16,18,28H,10-11H2,1-4H3,(H,24,26)(H,30,31)(H2,23,25,27)/t13-,16-,18?/m0/s1
• InChIKey: DTDHFSCSGCETNS-VKCAHTQSSA-N
• XLogP: 2.74
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 67329173) is [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid is CO[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1C(NC(=O)O)C(C)(C)C.

What is the InChIKey of [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is DTDHFSCSGCETNS-VKCAHTQSSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-22(2,3)18(28-21(30)31)13-10-29(11-16(13)32-4)15-6-8-24-19-17(15)12(9-26-19)14-5-7-25-20(23)27-14/h5-9,13,16,18,28H,10-11H2,1-4H3,(H,24,26)(H,30,31)(H2,23,25,27)/t13-,16-,18?/m0/s1.

What are the key properties of [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid?

[1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 439.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,4R)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-methoxypyrrolidin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67329173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).