1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol

C16H20N6O — CID 118334989

IUPAC1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol
SMILESCCC(O)CNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIInChI=1S/C16H20N6O/c1-2-12(23)9-19-15-14-13(20-16(17)21-15)6-8-22(14)10-11-5-3-4-7-18-11/h3-8,12,23H,2,9-10H2,1H3,(H3,17,19,20,21)
InChIKeyUSUFOOWQOGFDRN-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.64
Rot. Bonds6

About 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol

1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 118334989) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol
PubChem CID118334989
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol
SMILESCCC(O)CNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIInChI=1S/C16H20N6O/c1-2-12(23)9-19-15-14-13(20-16(17)21-15)6-8-22(14)10-11-5-3-4-7-18-11/h3-8,12,23H,2,9-10H2,1H3,(H3,17,19,20,21)
InChIKeyUSUFOOWQOGFDRN-UHFFFAOYSA-N
XLogP1.64
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol (CID 118334989) is 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol is CCC(O)CNc1nc(N)nc2ccn(Cc3ccccn3)c12.
What is the InChIKey of 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is USUFOOWQOGFDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-2-12(23)9-19-15-14-13(20-16(17)21-15)6-8-22(14)10-11-5-3-4-7-18-11/h3-8,12,23H,2,9-10H2,1H3,(H3,17,19,20,21).
What are the key properties of 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol?
1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 312.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 118334989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).