1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32N6O3 — CID 118883896

IUPAC1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3Cc4cccnc4C3)n2)c1
InChIInChI=1S/C26H32N6O3/c1-17-24(29-20-8-10-34-15-20)30-25(18-5-3-7-22(11-18)35-16-21(33)12-27-2)31-26(17)32-13-19-6-4-9-28-23(19)14-32/h3-7,9,11,20-21,27,33H,8,10,12-16H2,1-2H3,(H,29,30,31)/t20-,21?/m1/s1
InChIKeyFCGZLJXMBNGEAK-VQCQRNETSA-N
MW476.58 g/mol
LogP2.53
Rot. Bonds9

About 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883896) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883896
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3Cc4cccnc4C3)n2)c1
InChIInChI=1S/C26H32N6O3/c1-17-24(29-20-8-10-34-15-20)30-25(18-5-3-7-22(11-18)35-16-21(33)12-27-2)31-26(17)32-13-19-6-4-9-28-23(19)14-32/h3-7,9,11,20-21,27,33H,8,10,12-16H2,1-2H3,(H,29,30,31)/t20-,21?/m1/s1
InChIKeyFCGZLJXMBNGEAK-VQCQRNETSA-N
XLogP2.53
TPSA104.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883896) is 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3Cc4cccnc4C3)n2)c1.
What is the InChIKey of 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FCGZLJXMBNGEAK-VQCQRNETSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-24(29-20-8-10-34-15-20)30-25(18-5-3-7-22(11-18)35-16-21(33)12-27-2)31-26(17)32-13-19-6-4-9-28-23(19)14-32/h3-7,9,11,20-21,27,33H,8,10,12-16H2,1-2H3,(H,29,30,31)/t20-,21?/m1/s1.
What are the key properties of 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 476.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).