2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C11H12ClFN4O3 — CID 166400220

IUPAC2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCC(O)CF)nc(Cl)nc21
InChIInChI=1S/C11H12ClFN4O3/c12-11-15-9(14-4-6(18)3-13)7-1-2-17(5-8(19)20)10(7)16-11/h1-2,6,18H,3-5H2,(H,19,20)(H,14,15,16)
InChIKeyNJQCDIBKWSWYDU-UHFFFAOYSA-N
MW302.69 g/mol
LogP0.91
Rot. Bonds6

About 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 166400220) has the molecular formula C11H12ClFN4O3 and a molecular weight of 302.69 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID166400220
Molecular FormulaC11H12ClFN4O3
Molecular Weight302.69 g/mol
Exact Mass302.06
IUPAC Name2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCC(O)CF)nc(Cl)nc21
InChIInChI=1S/C11H12ClFN4O3/c12-11-15-9(14-4-6(18)3-13)7-1-2-17(5-8(19)20)10(7)16-11/h1-2,6,18H,3-5H2,(H,19,20)(H,14,15,16)
InChIKeyNJQCDIBKWSWYDU-UHFFFAOYSA-N
XLogP0.91
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 166400220) is 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1ccc2c(NCC(O)CF)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is NJQCDIBKWSWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4O3/c12-11-15-9(14-4-6(18)3-13)7-1-2-17(5-8(19)20)10(7)16-11/h1-2,6,18H,3-5H2,(H,19,20)(H,14,15,16).
What are the key properties of 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 302.69 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3-fluoro-2-hydroxypropyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 166400220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).