1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol

C25H26N8O2 — CID 57335567

IUPAC1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C25H26N8O2/c1-32-13-17(11-29-32)16-8-20-21(12-28-24(20)27-10-16)22-9-23(31-25(26)30-22)33(14-19(34)15-35-2)18-6-4-3-5-7-18/h3-13,19,34H,14-15H2,1-2H3,(H,27,28)(H2,26,30,31)
InChIKeyXESMZCIIVMASQD-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.15
Rot. Bonds8

About 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol

1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol (PubChem CID 57335567) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol
PubChem CID57335567
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C25H26N8O2/c1-32-13-17(11-29-32)16-8-20-21(12-28-24(20)27-10-16)22-9-23(31-25(26)30-22)33(14-19(34)15-35-2)18-6-4-3-5-7-18/h3-13,19,34H,14-15H2,1-2H3,(H,27,28)(H2,26,30,31)
InChIKeyXESMZCIIVMASQD-UHFFFAOYSA-N
XLogP3.15
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol (CID 57335567) is 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol is COCC(O)CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1.
What is the InChIKey of 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol?
The InChIKey is XESMZCIIVMASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-32-13-17(11-29-32)16-8-20-21(12-28-24(20)27-10-16)22-9-23(31-25(26)30-22)33(14-19(34)15-35-2)18-6-4-3-5-7-18/h3-13,19,34H,14-15H2,1-2H3,(H,27,28)(H2,26,30,31).
What are the key properties of 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol?
1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol has a molecular weight of 470.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 57335567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).