1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone

C28H32ClN7OS — CID 159356516

About 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone

1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone (PubChem CID 159356516) has the molecular formula C28H32ClN7OS and a molecular weight of 550.13 g/mol. Its IUPAC name is 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone
• PubChem CID: 159356516
• Molecular Formula: C28H32ClN7OS
• Molecular Weight: 550.13 g/mol
• Exact Mass: 549.21
• IUPAC Name: 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone
• SMILES: CCc1[nH]c2nc(Sc3ccc4c(C5CC[C@@H](N)C5)cc(C(C)=O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
• InChI: InChI=1S/C28H32ClN7OS/c1-3-21-25(29)24-26(33-21)34-28(35-27(24)36-9-8-17(31)13-36)38-18-6-7-19-20(15-4-5-16(30)10-15)12-22(14(2)37)32-23(19)11-18/h6-7,11-12,15-17H,3-5,8-10,13,30-31H2,1-2H3,(H,33,34,35)/t15?,16-,17-/m1/s1
• InChIKey: LGIXEPYCKYECGM-YJEKIOLLSA-N
• XLogP: 5.21
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.13
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone?

The IUPAC name of 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone (CID 159356516) is 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone.

What is the SMILES notation for 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone?

The canonical SMILES for 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone is CCc1[nH]c2nc(Sc3ccc4c(C5CC[C@@H](N)C5)cc(C(C)=O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.

What is the InChIKey of 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone?

The InChIKey is LGIXEPYCKYECGM-YJEKIOLLSA-N. The full InChI is InChI=1S/C28H32ClN7OS/c1-3-21-25(29)24-26(33-21)34-28(35-27(24)36-9-8-17(31)13-36)38-18-6-7-19-20(15-4-5-16(30)10-15)12-22(14(2)37)32-23(19)11-18/h6-7,11-12,15-17H,3-5,8-10,13,30-31H2,1-2H3,(H,33,34,35)/t15?,16-,17-/m1/s1.

What are the key properties of 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone?

1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone has a molecular weight of 550.13 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 159356516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).