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

C29H30ClFN8O2 — CID 146505105

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3ccccc3)CC2)c1F
InChIInChI=1S/C29H30ClFN8O2/c30-20-15-33-27-24(34-20)19(14-32-27)25-36-26(35-23-17-8-6-16(7-9-17)21(23)29(40)41)22(31)28(37-25)39-12-10-38(11-13-39)18-4-2-1-3-5-18/h1-5,14-17,21,23H,6-13H2,(H,32,33)(H,40,41)(H,35,36,37)/t16?,17?,21-,23-/m0/s1
InChIKeyHXHRSTJDCNREBT-UWVZTXBLSA-N
MW577.06 g/mol
LogP4.84
Rot. Bonds6

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146505105) has the molecular formula C29H30ClFN8O2 and a molecular weight of 577.06 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146505105
Molecular FormulaC29H30ClFN8O2
Molecular Weight577.06 g/mol
Exact Mass576.22
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3ccccc3)CC2)c1F
InChIInChI=1S/C29H30ClFN8O2/c30-20-15-33-27-24(34-20)19(14-32-27)25-36-26(35-23-17-8-6-16(7-9-17)21(23)29(40)41)22(31)28(37-25)39-12-10-38(11-13-39)18-4-2-1-3-5-18/h1-5,14-17,21,23H,6-13H2,(H,32,33)(H,40,41)(H,35,36,37)/t16?,17?,21-,23-/m0/s1
InChIKeyHXHRSTJDCNREBT-UWVZTXBLSA-N
XLogP4.84
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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)-5-fluoro-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)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146505105) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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)-5-fluoro-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)-5-fluoro-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]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3ccccc3)CC2)c1F.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HXHRSTJDCNREBT-UWVZTXBLSA-N. The full InChI is InChI=1S/C29H30ClFN8O2/c30-20-15-33-27-24(34-20)19(14-32-27)25-36-26(35-23-17-8-6-16(7-9-17)21(23)29(40)41)22(31)28(37-25)39-12-10-38(11-13-39)18-4-2-1-3-5-18/h1-5,14-17,21,23H,6-13H2,(H,32,33)(H,40,41)(H,35,36,37)/t16?,17?,21-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-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)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 577.06 g/mol, XLogP of 4.84, 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)-5-fluoro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146505105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).