[(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol

C27H26ClN7OS — CID 126565360

About [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol

[(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol (PubChem CID 126565360) has the molecular formula C27H26ClN7OS and a molecular weight of 532.07 g/mol. Its IUPAC name is [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol
• PubChem CID: 126565360
• Molecular Formula: C27H26ClN7OS
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.16
• IUPAC Name: [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol
• SMILES: CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@H](c4ccccc4)[C@@H](N)[C@@H]3CO)c2c1Cl
• InChI: InChI=1S/C27H26ClN7OS/c1-2-18-23(28)22-25(32-18)33-27(37-16-11-20-19(31-12-16)9-6-10-30-20)34-26(22)35-13-17(24(29)21(35)14-36)15-7-4-3-5-8-15/h3-12,17,21,24,36H,2,13-14,29H2,1H3,(H,32,33,34)/t17-,21+,24-/m1/s1
• InChIKey: AHPNOYYTYYDTOQ-QATBIIFWSA-N
• XLogP: 4.56
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol?

The IUPAC name of [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol (CID 126565360) is [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol?

The canonical SMILES for [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@H](c4ccccc4)[C@@H](N)[C@@H]3CO)c2c1Cl.

What is the InChIKey of [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol?

The InChIKey is AHPNOYYTYYDTOQ-QATBIIFWSA-N. The full InChI is InChI=1S/C27H26ClN7OS/c1-2-18-23(28)22-25(32-18)33-27(37-16-11-20-19(31-12-16)9-6-10-30-20)34-26(22)35-13-17(24(29)21(35)14-36)15-7-4-3-5-8-15/h3-12,17,21,24,36H,2,13-14,29H2,1H3,(H,32,33,34)/t17-,21+,24-/m1/s1.

What are the key properties of [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol?

[(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol has a molecular weight of 532.07 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 126565360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).