(2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid

C27H31ClN6O4 — CID 45377258

About (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid

(2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid (PubChem CID 45377258) has the molecular formula C27H31ClN6O4 and a molecular weight of 539.04 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid
• PubChem CID: 45377258
• Molecular Formula: C27H31ClN6O4
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.21
• IUPAC Name: (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid
• SMILES: COc1c(C)cnc(Cn2cc(CCc3ccc(OCC[C@H](N)C(=O)O)cc3)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C27H31ClN6O4/c1-15-12-31-21(16(2)23(15)37-3)14-34-13-18(22-24(28)32-27(30)33-25(22)34)7-4-17-5-8-19(9-6-17)38-11-10-20(29)26(35)36/h5-6,8-9,12-13,20H,4,7,10-11,14,29H2,1-3H3,(H,35,36)(H2,30,32,33)/t20-/m0/s1
• InChIKey: UFVOBLCUXBOGPJ-FQEVSTJZSA-N
• XLogP: 3.70
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid (CID 45377258) is (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid is COc1c(C)cnc(Cn2cc(CCc3ccc(OCC[C@H](N)C(=O)O)cc3)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid?

The InChIKey is UFVOBLCUXBOGPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31ClN6O4/c1-15-12-31-21(16(2)23(15)37-3)14-34-13-18(22-24(28)32-27(30)33-25(22)34)7-4-17-5-8-19(9-6-17)38-11-10-20(29)26(35)36/h5-6,8-9,12-13,20H,4,7,10-11,14,29H2,1-3H3,(H,35,36)(H2,30,32,33)/t20-/m0/s1.

What are the key properties of (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid?

(2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid has a molecular weight of 539.04 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[4-[2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 45377258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).