4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile

C23H24N8O2 — CID 171389884

IUPAC4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
SMILESCn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIInChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1
InChIKeyYUIKWGNWDHJBJA-LJQANCHMSA-N
MW444.50 g/mol
LogP3.60
Rot. Bonds4

About 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile

4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 171389884) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
PubChem CID171389884
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
SMILESCn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIInChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1
InChIKeyYUIKWGNWDHJBJA-LJQANCHMSA-N
XLogP3.60
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (CID 171389884) is 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N.
What is the InChIKey of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is YUIKWGNWDHJBJA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1.
What are the key properties of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?
4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 444.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 171389884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).