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

C25H24N4O — CID 164517203

IUPAC6-[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)cc1)c1ccccc1
InChIInChI=1S/C25H24N4O/c1-17(18-5-3-2-4-6-18)30-21-9-7-19(8-10-21)23-15-22-24(20-11-13-26-14-12-20)27-16-28-25(22)29-23/h2-11,15-17,26H,12-14H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyVLMCQFYFLOLDQX-KRWDZBQOSA-N
MW396.49 g/mol
LogP5.14
Rot. Bonds5

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

6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 164517203) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID164517203
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name6-[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)cc1)c1ccccc1
InChIInChI=1S/C25H24N4O/c1-17(18-5-3-2-4-6-18)30-21-9-7-19(8-10-21)23-15-22-24(20-11-13-26-14-12-20)27-16-28-25(22)29-23/h2-11,15-17,26H,12-14H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyVLMCQFYFLOLDQX-KRWDZBQOSA-N
XLogP5.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 164517203) is 6-[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-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[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)cc1)c1ccccc1.
What is the InChIKey of 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VLMCQFYFLOLDQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O/c1-17(18-5-3-2-4-6-18)30-21-9-7-19(8-10-21)23-15-22-24(20-11-13-26-14-12-20)27-16-28-25(22)29-23/h2-11,15-17,26H,12-14H2,1H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 396.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 164517203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).