6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

C25H23FN4O — CID 165390835

IUPAC6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIInChI=1S/C25H23FN4O/c1-16(17-5-3-2-4-6-17)31-19-7-8-20(22(26)13-19)23-14-21-24(18-9-11-27-12-10-18)28-15-29-25(21)30-23/h2-9,13-16,27H,10-12H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyOKGLBSJVBKAPTH-INIZCTEOSA-N
MW414.48 g/mol
LogP5.28
Rot. Bonds5

About 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 165390835) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID165390835
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIInChI=1S/C25H23FN4O/c1-16(17-5-3-2-4-6-17)31-19-7-8-20(22(26)13-19)23-14-21-24(18-9-11-27-12-10-18)28-15-29-25(21)30-23/h2-9,13-16,27H,10-12H2,1H3,(H,28,29,30)/t16-/m0/s1
InChIKeyOKGLBSJVBKAPTH-INIZCTEOSA-N
XLogP5.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 165390835) is 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1.
What is the InChIKey of 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OKGLBSJVBKAPTH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-16(17-5-3-2-4-6-17)31-19-7-8-20(22(26)13-19)23-14-21-24(18-9-11-27-12-10-18)28-15-29-25(21)30-23/h2-9,13-16,27H,10-12H2,1H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 414.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).