7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid

C45H46Cl2N14O2S2 — CID 126562612

About 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid

7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid (PubChem CID 126562612) has the molecular formula C45H46Cl2N14O2S2 and a molecular weight of 950.00 g/mol. Its IUPAC name is 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid
• PubChem CID: 126562612
• Molecular Formula: C45H46Cl2N14O2S2
• Molecular Weight: 950.00 g/mol
• Exact Mass: 948.27
• IUPAC Name: 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid
• SMILES: CCc1[nH]c2nc(Sc3cncc(C#N)c3)nc(N3CC(C(C)c4[nH]c5nc(Sc6ccc7c(C8CC[C@@H](N)C8)cc(C(=O)O)nc7c6)nc(N6CC[C@@H](N)C6)c5c4Cl)[C@@H](N)C3)c2c1Cl
• InChI: InChI=1S/C45H46Cl2N14O2S2/c1-3-31-36(46)34-39(54-31)56-45(65-26-10-21(14-48)15-52-16-26)59-42(34)61-18-29(30(51)19-61)20(2)38-37(47)35-40(55-38)57-44(58-41(35)60-9-8-24(50)17-60)64-25-6-7-27-28(22-4-5-23(49)11-22)13-33(43(62)63)53-32(27)12-25/h6-7,10,12-13,15-16,20,22-24,29-30H,3-5,8-9,11,17-19,49-51H2,1-2H3,(H,62,63)(H,54,56,59)(H,55,57,58)/t20?,22?,23-,24-,29?,30+/m1/s1
• InChIKey: MRVOBNODKQAAHT-KJYGJMNRSA-N
• XLogP: 7.61
• TPSA: 254.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.00
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid?

The IUPAC name of 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid (CID 126562612) is 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid.

What is the SMILES notation for 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid?

The canonical SMILES for 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid is CCc1[nH]c2nc(Sc3cncc(C#N)c3)nc(N3CC(C(C)c4[nH]c5nc(Sc6ccc7c(C8CC[C@@H](N)C8)cc(C(=O)O)nc7c6)nc(N6CC[C@@H](N)C6)c5c4Cl)[C@@H](N)C3)c2c1Cl.

What is the InChIKey of 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid?

The InChIKey is MRVOBNODKQAAHT-KJYGJMNRSA-N. The full InChI is InChI=1S/C45H46Cl2N14O2S2/c1-3-31-36(46)34-39(54-31)56-45(65-26-10-21(14-48)15-52-16-26)59-42(34)61-18-29(30(51)19-61)20(2)38-37(47)35-40(55-38)57-44(58-41(35)60-9-8-24(50)17-60)64-25-6-7-27-28(22-4-5-23(49)11-22)13-33(43(62)63)53-32(27)12-25/h6-7,10,12-13,15-16,20,22-24,29-30H,3-5,8-9,11,17-19,49-51H2,1-2H3,(H,62,63)(H,54,56,59)(H,55,57,58)/t20?,22?,23-,24-,29?,30+/m1/s1.

What are the key properties of 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid?

7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid has a molecular weight of 950.00 g/mol, XLogP of 7.61, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[1-[(4R)-4-amino-1-[5-chloro-2-[(5-cyano-3-pyridinyl)sulfanyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-4-[(3R)-3-aminocyclopentyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 126562612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).