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

C22H22N8O2 — CID 171389894

IUPAC4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
SMILESCC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIInChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1
InChIKeyTVKAXNHJIVHZSG-IBGZPJMESA-N
MW430.47 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 171389894) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
PubChem CID171389894
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
SMILESCC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIInChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1
InChIKeyTVKAXNHJIVHZSG-IBGZPJMESA-N
XLogP3.21
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.21
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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile with MolForge

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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-methylpropyl]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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile (CID 171389894) is 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]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-methylpropyl]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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2.
What is the InChIKey of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is TVKAXNHJIVHZSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N8O2/c1-12(2)19(15-4-5-18-22(28-15)32-7-6-31-18)29-21-13-8-16(27-20(13)24-11-25-21)14-10-26-30(3)17(14)9-23/h4-5,8,10-12,19H,6-7H2,1-3H3,(H2,24,25,27,29)/t19-/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 430.47 g/mol, XLogP of 3.21, 5 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-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 171389894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).