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

C26H26N4O2 — CID 175829355

IUPAC6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(OC(C)c2ccccc2)ccc1-c1cc2c(C3=CCNCC3)ncnc2[nH]1
InChIInChI=1S/C26H26N4O2/c1-17(18-6-4-3-5-7-18)32-20-8-9-21(24(14-20)31-2)23-15-22-25(19-10-12-27-13-11-19)28-16-29-26(22)30-23/h3-10,14-17,27H,11-13H2,1-2H3,(H,28,29,30)
InChIKeySPWRCQIYQIIOIN-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.15
Rot. Bonds6

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

6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 175829355) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID175829355
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(OC(C)c2ccccc2)ccc1-c1cc2c(C3=CCNCC3)ncnc2[nH]1
InChIInChI=1S/C26H26N4O2/c1-17(18-6-4-3-5-7-18)32-20-8-9-21(24(14-20)31-2)23-15-22-25(19-10-12-27-13-11-19)28-16-29-26(22)30-23/h3-10,14-17,27H,11-13H2,1-2H3,(H,28,29,30)
InChIKeySPWRCQIYQIIOIN-UHFFFAOYSA-N
XLogP5.15
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 175829355) is 6-[2-methoxy-4-(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-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(OC(C)c2ccccc2)ccc1-c1cc2c(C3=CCNCC3)ncnc2[nH]1.
What is the InChIKey of 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SPWRCQIYQIIOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-17(18-6-4-3-5-7-18)32-20-8-9-21(24(14-20)31-2)23-15-22-25(19-10-12-27-13-11-19)28-16-29-26(22)30-23/h3-10,14-17,27H,11-13H2,1-2H3,(H,28,29,30).
What are the key properties of 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 426.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-(1-phenylethoxy)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 175829355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).