(3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol

C28H26ClN7O — CID 155259530

About (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol

(3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol (PubChem CID 155259530) has the molecular formula C28H26ClN7O and a molecular weight of 512.02 g/mol. Its IUPAC name is (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol
• PubChem CID: 155259530
• Molecular Formula: C28H26ClN7O
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.19
• IUPAC Name: (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol
• SMILES: CN(c1nc(-c2ccnc3[nH]c(-c4ccccc4Cl)cc23)nc2cncc(C3CC3)c12)[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C28H26ClN7O/c1-36(23-13-31-14-24(23)37)28-25-19(15-6-7-15)11-30-12-22(25)34-27(35-28)16-8-9-32-26-18(16)10-21(33-26)17-4-2-3-5-20(17)29/h2-5,8-12,15,23-24,31,37H,6-7,13-14H2,1H3,(H,32,33)/t23-,24-/m1/s1
• InChIKey: UWZRBLPXSOMLIS-DNQXCXABSA-N
• XLogP: 4.53
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The IUPAC name of (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol (CID 155259530) is (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol.

What is the SMILES notation for (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The canonical SMILES for (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol is CN(c1nc(-c2ccnc3[nH]c(-c4ccccc4Cl)cc23)nc2cncc(C3CC3)c12)[C@@H]1CNC[C@H]1O.

What is the InChIKey of (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The InChIKey is UWZRBLPXSOMLIS-DNQXCXABSA-N. The full InChI is InChI=1S/C28H26ClN7O/c1-36(23-13-31-14-24(23)37)28-25-19(15-6-7-15)11-30-12-22(25)34-27(35-28)16-8-9-32-26-18(16)10-21(33-26)17-4-2-3-5-20(17)29/h2-5,8-12,15,23-24,31,37H,6-7,13-14H2,1H3,(H,32,33)/t23-,24-/m1/s1.

What are the key properties of (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

(3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol has a molecular weight of 512.02 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol is sourced from PubChem (CID 155259530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).