1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane

C33H46N6O3 — CID 145047436

IUPAC1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane
SMILESC1CCOC1.CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCCC4CN(Cc5ccccc5)CC43)n2)c1
InChIInChI=1S/C29H38N6O2.C4H8O/c1-20-27(30)32-28(22-10-6-12-25(14-22)37-19-24(36)15-31-2)33-29(20)35-13-7-11-23-17-34(18-26(23)35)16-21-8-4-3-5-9-21;1-2-4-5-3-1/h3-6,8-10,12,14,23-24,26,31,36H,7,11,13,15-19H2,1-2H3,(H2,30,32,33);1-4H2
InChIKeyYUWAJRMJQYNBDD-UHFFFAOYSA-N
MW574.77 g/mol
LogP3.89
Rot. Bonds9

About 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane

1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane (PubChem CID 145047436) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane.

Molecular Properties

Compound Name1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane
PubChem CID145047436
Molecular FormulaC33H46N6O3
Molecular Weight574.77 g/mol
Exact Mass574.36
IUPAC Name1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane
SMILESC1CCOC1.CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCCC4CN(Cc5ccccc5)CC43)n2)c1
InChIInChI=1S/C29H38N6O2.C4H8O/c1-20-27(30)32-28(22-10-6-12-25(14-22)37-19-24(36)15-31-2)33-29(20)35-13-7-11-23-17-34(18-26(23)35)16-21-8-4-3-5-9-21;1-2-4-5-3-1/h3-6,8-10,12,14,23-24,26,31,36H,7,11,13,15-19H2,1-2H3,(H2,30,32,33);1-4H2
InChIKeyYUWAJRMJQYNBDD-UHFFFAOYSA-N
XLogP3.89
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane?
The IUPAC name of 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane (CID 145047436) is 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane.
What is the SMILES notation for 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane?
The canonical SMILES for 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane is C1CCOC1.CNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CCCC4CN(Cc5ccccc5)CC43)n2)c1.
What is the InChIKey of 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane?
The InChIKey is YUWAJRMJQYNBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2.C4H8O/c1-20-27(30)32-28(22-10-6-12-25(14-22)37-19-24(36)15-31-2)33-29(20)35-13-7-11-23-17-34(18-26(23)35)16-21-8-4-3-5-9-21;1-2-4-5-3-1/h3-6,8-10,12,14,23-24,26,31,36H,7,11,13,15-19H2,1-2H3,(H2,30,32,33);1-4H2.
What are the key properties of 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane?
1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane has a molecular weight of 574.77 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-6-(6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;oxolane is sourced from PubChem (CID 145047436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).