6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile

C26H29ClN8OS — CID 126562337

About 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile

6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 126562337) has the molecular formula C26H29ClN8OS and a molecular weight of 537.09 g/mol. Its IUPAC name is 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile
• PubChem CID: 126562337
• Molecular Formula: C26H29ClN8OS
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.19
• IUPAC Name: 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile
• SMILES: CCc1[nH]c2nc(Sc3ccc4c(c3)c(=O)c(C#N)cn4CCN(C)C)nc(N3CCC(N)C3)c2c1Cl
• InChI: InChI=1S/C26H29ClN8OS/c1-4-19-22(27)21-24(30-19)31-26(32-25(21)35-8-7-16(29)14-35)37-17-5-6-20-18(11-17)23(36)15(12-28)13-34(20)10-9-33(2)3/h5-6,11,13,16H,4,7-10,14,29H2,1-3H3,(H,30,31,32)
• InChIKey: IQHWGALPLCEINQ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile (CID 126562337) is 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile is CCc1[nH]c2nc(Sc3ccc4c(c3)c(=O)c(C#N)cn4CCN(C)C)nc(N3CCC(N)C3)c2c1Cl.

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

The InChIKey is IQHWGALPLCEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8OS/c1-4-19-22(27)21-24(30-19)31-26(32-25(21)35-8-7-16(29)14-35)37-17-5-6-20-18(11-17)23(36)15(12-28)13-34(20)10-9-33(2)3/h5-6,11,13,16H,4,7-10,14,29H2,1-3H3,(H,30,31,32).

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

6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 537.09 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 126562337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).