4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C17H19N5O — CID 56676980

IUPAC4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C17H19N5O/c23-12-5-3-11(4-6-12)21-17-19-9-7-15(22-17)14-10-20-16-13(14)2-1-8-18-16/h1-2,7-12,23H,3-6H2,(H,18,20)(H,19,21,22)
InChIKeyXXMRNPKRZRAGHO-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.74
Rot. Bonds3

About 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 56676980) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID56676980
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIInChI=1S/C17H19N5O/c23-12-5-3-11(4-6-12)21-17-19-9-7-15(22-17)14-10-20-16-13(14)2-1-8-18-16/h1-2,7-12,23H,3-6H2,(H,18,20)(H,19,21,22)
InChIKeyXXMRNPKRZRAGHO-UHFFFAOYSA-N
XLogP2.74
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 56676980) is 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1.
What is the InChIKey of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XXMRNPKRZRAGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c23-12-5-3-11(4-6-12)21-17-19-9-7-15(22-17)14-10-20-16-13(14)2-1-8-18-16/h1-2,7-12,23H,3-6H2,(H,18,20)(H,19,21,22).
What are the key properties of 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 309.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 56676980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).