3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid

C11H12N6O2 — CID 170376977

IUPAC3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESCNn1cc(C#CCNC(=O)O)c2c(N)ncnc21
InChIInChI=1S/C11H12N6O2/c1-13-17-5-7(3-2-4-14-11(18)19)8-9(12)15-6-16-10(8)17/h5-6,13-14H,4H2,1H3,(H,18,19)(H2,12,15,16)
InChIKeySFIGFMGZZHINRN-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.19
Rot. Bonds2

About 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid

3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid (PubChem CID 170376977) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid
PubChem CID170376977
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESCNn1cc(C#CCNC(=O)O)c2c(N)ncnc21
InChIInChI=1S/C11H12N6O2/c1-13-17-5-7(3-2-4-14-11(18)19)8-9(12)15-6-16-10(8)17/h5-6,13-14H,4H2,1H3,(H,18,19)(H2,12,15,16)
InChIKeySFIGFMGZZHINRN-UHFFFAOYSA-N
XLogP-0.19
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The IUPAC name of 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid (CID 170376977) is 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid.
What is the SMILES notation for 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The canonical SMILES for 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid is CNn1cc(C#CCNC(=O)O)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The InChIKey is SFIGFMGZZHINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-13-17-5-7(3-2-4-14-11(18)19)8-9(12)15-6-16-10(8)17/h5-6,13-14H,4H2,1H3,(H,18,19)(H2,12,15,16).
What are the key properties of 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid?
3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid has a molecular weight of 260.26 g/mol, XLogP of -0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamic acid is sourced from PubChem (CID 170376977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).