2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

C13H17N5O2 — CID 56873508

IUPAC2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)CC1CNCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H17N5O2/c19-11(20)5-9-6-14-3-4-18(7-9)13-10-1-2-15-12(10)16-8-17-13/h1-2,8-9,14H,3-7H2,(H,19,20)(H,15,16,17)
InChIKeyQNPYPQNCZOLOTF-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.46
Rot. Bonds3

About 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid

2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid (PubChem CID 56873508) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
PubChem CID56873508
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
SMILESO=C(O)CC1CNCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C13H17N5O2/c19-11(20)5-9-6-14-3-4-18(7-9)13-10-1-2-15-12(10)16-8-17-13/h1-2,8-9,14H,3-7H2,(H,19,20)(H,15,16,17)
InChIKeyQNPYPQNCZOLOTF-UHFFFAOYSA-N
XLogP0.46
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557826
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
4-oxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanamide
CID 166372004
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
CID 157444096

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The IUPAC name of 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid (CID 56873508) is 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The canonical SMILES for 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid is O=C(O)CC1CNCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
The InChIKey is QNPYPQNCZOLOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c19-11(20)5-9-6-14-3-4-18(7-9)13-10-1-2-15-12(10)16-8-17-13/h1-2,8-9,14H,3-7H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid?
2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid is sourced from PubChem (CID 56873508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).