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

C30H32ClFN6O5S — CID 135136933

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCOCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C30H32ClFN6O5S/c1-30(2,3)29(41)43-13-42-12-16-8-9-18(44-16)24-21(32)26(36-22-15-6-4-14(5-7-15)20(22)28(39)40)38-25(37-24)17-10-33-27-23(17)35-19(31)11-34-27/h8-11,14-15,20,22H,4-7,12-13H2,1-3H3,(H,33,34)(H,39,40)(H,36,37,38)/t14?,15?,20-,22-/m0/s1
InChIKeyAUHYSBYKGCGRDN-WSOQPFFSSA-N
MW643.14 g/mol
LogP6.30
Rot. Bonds9

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136933) has the molecular formula C30H32ClFN6O5S and a molecular weight of 643.14 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136933
Molecular FormulaC30H32ClFN6O5S
Molecular Weight643.14 g/mol
Exact Mass642.18
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCOCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C30H32ClFN6O5S/c1-30(2,3)29(41)43-13-42-12-16-8-9-18(44-16)24-21(32)26(36-22-15-6-4-14(5-7-15)20(22)28(39)40)38-25(37-24)17-10-33-27-23(17)35-19(31)11-34-27/h8-11,14-15,20,22H,4-7,12-13H2,1-3H3,(H,33,34)(H,39,40)(H,36,37,38)/t14?,15?,20-,22-/m0/s1
InChIKeyAUHYSBYKGCGRDN-WSOQPFFSSA-N
XLogP6.30
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136933) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)C(=O)OCOCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is AUHYSBYKGCGRDN-WSOQPFFSSA-N. The full InChI is InChI=1S/C30H32ClFN6O5S/c1-30(2,3)29(41)43-13-42-12-16-8-9-18(44-16)24-21(32)26(36-22-15-6-4-14(5-7-15)20(22)28(39)40)38-25(37-24)17-10-33-27-23(17)35-19(31)11-34-27/h8-11,14-15,20,22H,4-7,12-13H2,1-3H3,(H,33,34)(H,39,40)(H,36,37,38)/t14?,15?,20-,22-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 643.14 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[5-(2,2-dimethylpropanoyloxymethoxymethyl)thiophen-2-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).