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

C26H30N6O3 — CID 118883629

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C26H30N6O3/c1-16-23(19-10-18-6-8-28-25(18)29-12-19)31-26(32-24(16)30-20-7-9-34-14-20)17-4-3-5-22(11-17)35-15-21(33)13-27-2/h3-6,8,10-12,20-21,27,33H,7,9,13-15H2,1-2H3,(H,28,29)(H,30,31,32)/t20-,21?/m1/s1
InChIKeyLOWVGBKQMGKNLP-VQCQRNETSA-N
MW474.57 g/mol
LogP3.16
Rot. Bonds9

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

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883629) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883629
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnc4[nH]ccc4c3)n2)c1
InChIInChI=1S/C26H30N6O3/c1-16-23(19-10-18-6-8-28-25(18)29-12-19)31-26(32-24(16)30-20-7-9-34-14-20)17-4-3-5-22(11-17)35-15-21(33)13-27-2/h3-6,8,10-12,20-21,27,33H,7,9,13-15H2,1-2H3,(H,28,29)(H,30,31,32)/t20-,21?/m1/s1
InChIKeyLOWVGBKQMGKNLP-VQCQRNETSA-N
XLogP3.16
TPSA117.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883629) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnc4[nH]ccc4c3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is LOWVGBKQMGKNLP-VQCQRNETSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-23(19-10-18-6-8-28-25(18)29-12-19)31-26(32-24(16)30-20-7-9-34-14-20)17-4-3-5-22(11-17)35-15-21(33)13-27-2/h3-6,8,10-12,20-21,27,33H,7,9,13-15H2,1-2H3,(H,28,29)(H,30,31,32)/t20-,21?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 474.57 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).