2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid

C12H15N5O2 — CID 172616633

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C12H15N5O2/c18-10(19)7-16-3-5-17(6-4-16)12-9-1-2-13-11(9)14-8-15-12/h1-2,8H,3-7H2,(H,18,19)(H,13,14,15)
InChIKeyUENUCTBYKIWRHW-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.16
Rot. Bonds3

About 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 172616633) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
PubChem CID172616633
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C12H15N5O2/c18-10(19)7-16-3-5-17(6-4-16)12-9-1-2-13-11(9)14-8-15-12/h1-2,8H,3-7H2,(H,18,19)(H,13,14,15)
InChIKeyUENUCTBYKIWRHW-UHFFFAOYSA-N
XLogP0.16
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanamide
CID 166372004
4-[4-(2-phenoxyethyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70772825
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 171323909
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 56873508
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 74235912
4-(aminomethyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 59322288
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid (CID 172616633) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is UENUCTBYKIWRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c18-10(19)7-16-3-5-17(6-4-16)12-9-1-2-13-11(9)14-8-15-12/h1-2,8H,3-7H2,(H,18,19)(H,13,14,15).
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 172616633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).