(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C29H31ClN8O2 — CID 142374275

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCN(c3ccccc3)CC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C29H31ClN8O2/c30-21-16-32-28-26(33-21)20(15-31-28)27-35-22(34-25-18-8-6-17(7-9-18)24(25)29(39)40)14-23(36-27)38-12-10-37(11-13-38)19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,31,32)(H,39,40)(H,34,35,36)/t17?,18?,24-,25-/m0/s1
InChIKeyJGLURKNHBYQHMF-ZIMSZADXSA-N
MW559.07 g/mol
LogP4.70
Rot. Bonds6

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142374275) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142374275
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCN(c3ccccc3)CC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1
InChIInChI=1S/C29H31ClN8O2/c30-21-16-32-28-26(33-21)20(15-31-28)27-35-22(34-25-18-8-6-17(7-9-18)24(25)29(39)40)14-23(36-27)38-12-10-37(11-13-38)19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,31,32)(H,39,40)(H,34,35,36)/t17?,18?,24-,25-/m0/s1
InChIKeyJGLURKNHBYQHMF-ZIMSZADXSA-N
XLogP4.70
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142374275) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(N2CCN(c3ccccc3)CC2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JGLURKNHBYQHMF-ZIMSZADXSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c30-21-16-32-28-26(33-21)20(15-31-28)27-35-22(34-25-18-8-6-17(7-9-18)24(25)29(39)40)14-23(36-27)38-12-10-37(11-13-38)19-4-2-1-3-5-19/h1-5,14-18,24-25H,6-13H2,(H,31,32)(H,39,40)(H,34,35,36)/t17?,18?,24-,25-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 559.07 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142374275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).