(5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C26H18ClF2N7O2 — CID 145404337

About (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145404337) has the molecular formula C26H18ClF2N7O2 and a molecular weight of 533.93 g/mol. Its IUPAC name is (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 145404337
• Molecular Formula: C26H18ClF2N7O2
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: C[C@@]1(c2cc(O)c(Cl)c(F)c2)C(=O)Nc2nc(-c3cn4ccnc4c(Cc4cccc(F)c4)n3)nc(N)c21
• InChI: InChI=1S/C26H18ClF2N7O2/c1-26(13-9-15(29)20(27)18(37)10-13)19-21(30)33-22(34-23(19)35-25(26)38)17-11-36-6-5-31-24(36)16(32-17)8-12-3-2-4-14(28)7-12/h2-7,9-11,37H,8H2,1H3,(H3,30,33,34,35,38)/t26-/m0/s1
• InChIKey: TWUQGEOXOHPQGR-SANMLTNESA-N
• XLogP: 4.25
• TPSA: 131.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145404337) is (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is C[C@@]1(c2cc(O)c(Cl)c(F)c2)C(=O)Nc2nc(-c3cn4ccnc4c(Cc4cccc(F)c4)n3)nc(N)c21.

What is the InChIKey of (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is TWUQGEOXOHPQGR-SANMLTNESA-N. The full InChI is InChI=1S/C26H18ClF2N7O2/c1-26(13-9-15(29)20(27)18(37)10-13)19-21(30)33-22(34-23(19)35-25(26)38)17-11-36-6-5-31-24(36)16(32-17)8-12-3-2-4-14(28)7-12/h2-7,9-11,37H,8H2,1H3,(H3,30,33,34,35,38)/t26-/m0/s1.

What are the key properties of (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

(5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 533.93 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-amino-5-(4-chloro-3-fluoro-5-hydroxyphenyl)-2-[8-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145404337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).