2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

C19H24N6O3 — CID 155280666

IUPAC2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(Nc2ncc3ccn(CC4CCC(O)CC4)c3n2)cn1
InChIInChI=1S/C19H24N6O3/c1-12(18(27)28)25-11-15(9-21-25)22-19-20-8-14-6-7-24(17(14)23-19)10-13-2-4-16(26)5-3-13/h6-9,11-13,16,26H,2-5,10H2,1H3,(H,27,28)(H,20,22,23)
InChIKeyDFNBOIVAAAZQSI-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid

2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 155280666) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
PubChem CID155280666
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(Nc2ncc3ccn(CC4CCC(O)CC4)c3n2)cn1
InChIInChI=1S/C19H24N6O3/c1-12(18(27)28)25-11-15(9-21-25)22-19-20-8-14-6-7-24(17(14)23-19)10-13-2-4-16(26)5-3-13/h6-9,11-13,16,26H,2-5,10H2,1H3,(H,27,28)(H,20,22,23)
InChIKeyDFNBOIVAAAZQSI-UHFFFAOYSA-N
XLogP2.57
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid (CID 155280666) is 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(Nc2ncc3ccn(CC4CCC(O)CC4)c3n2)cn1.
What is the InChIKey of 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is DFNBOIVAAAZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12(18(27)28)25-11-15(9-21-25)22-19-20-8-14-6-7-24(17(14)23-19)10-13-2-4-16(26)5-3-13/h6-9,11-13,16,26H,2-5,10H2,1H3,(H,27,28)(H,20,22,23).
What are the key properties of 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid?
2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 384.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 155280666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).