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

C26H26N4O — CID 165390888

IUPAC6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C26H26N4O/c1-17-14-21(8-9-24(17)31-18(2)19-6-4-3-5-7-19)23-15-22-25(20-10-12-27-13-11-20)28-16-29-26(22)30-23/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/t18-/m0/s1
InChIKeyJZOQZANGQSUEIM-SFHVURJKSA-N
MW410.52 g/mol
LogP5.45
Rot. Bonds5

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

6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 165390888) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID165390888
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C26H26N4O/c1-17-14-21(8-9-24(17)31-18(2)19-6-4-3-5-7-19)23-15-22-25(20-10-12-27-13-11-20)28-16-29-26(22)30-23/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/t18-/m0/s1
InChIKeyJZOQZANGQSUEIM-SFHVURJKSA-N
XLogP5.45
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 165390888) is 6-[3-methyl-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-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1cc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)ccc1O[C@@H](C)c1ccccc1.
What is the InChIKey of 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JZOQZANGQSUEIM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N4O/c1-17-14-21(8-9-24(17)31-18(2)19-6-4-3-5-7-19)23-15-22-25(20-10-12-27-13-11-20)28-16-29-26(22)30-23/h3-10,14-16,18,27H,11-13H2,1-2H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 410.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-[(1S)-1-phenylethoxy]phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 165390888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).