6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

C25H26N6O2 — CID 155756390

IUPAC6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1nc(N3OCC[C@H]3c3ccccc3)c3cc[nH]c3n1)CNCC2
InChIInChI=1S/C25H26N6O2/c1-32-22-14-17-7-10-26-15-18(17)13-20(22)28-25-29-23-19(8-11-27-23)24(30-25)31-21(9-12-33-31)16-5-3-2-4-6-16/h2-6,8,11,13-14,21,26H,7,9-10,12,15H2,1H3,(H2,27,28,29,30)/t21-/m0/s1
InChIKeyXNNDHVSXLVBQMH-NRFANRHFSA-N
MW442.52 g/mol
LogP4.24
Rot. Bonds5

About 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 155756390) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound Name6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID155756390
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1nc(N3OCC[C@H]3c3ccccc3)c3cc[nH]c3n1)CNCC2
InChIInChI=1S/C25H26N6O2/c1-32-22-14-17-7-10-26-15-18(17)13-20(22)28-25-29-23-19(8-11-27-23)24(30-25)31-21(9-12-33-31)16-5-3-2-4-6-16/h2-6,8,11,13-14,21,26H,7,9-10,12,15H2,1H3,(H2,27,28,29,30)/t21-/m0/s1
InChIKeyXNNDHVSXLVBQMH-NRFANRHFSA-N
XLogP4.24
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 155756390) is 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is COc1cc2c(cc1Nc1nc(N3OCC[C@H]3c3ccccc3)c3cc[nH]c3n1)CNCC2.
What is the InChIKey of 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is XNNDHVSXLVBQMH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-32-22-14-17-7-10-26-15-18(17)13-20(22)28-25-29-23-19(8-11-27-23)24(30-25)31-21(9-12-33-31)16-5-3-2-4-6-16/h2-6,8,11,13-14,21,26H,7,9-10,12,15H2,1H3,(H2,27,28,29,30)/t21-/m0/s1.
What are the key properties of 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 442.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 155756390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).