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

C27H26ClFN6O6S — CID 135136935

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOC(=O)OCOCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C27H26ClFN6O6S/c1-39-27(38)41-11-40-10-14-6-7-16(42-14)22-19(29)24(33-20-13-4-2-12(3-5-13)18(20)26(36)37)35-23(34-22)15-8-30-25-21(15)32-17(28)9-31-25/h6-9,12-13,18,20H,2-5,10-11H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t12?,13?,18-,20-/m0/s1
InChIKeyLONFRJYWHVPLLC-RXABYJMESA-N
MW617.06 g/mol
LogP5.49
Rot. Bonds9

About (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136935) has the molecular formula C27H26ClFN6O6S and a molecular weight of 617.06 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136935
Molecular FormulaC27H26ClFN6O6S
Molecular Weight617.06 g/mol
Exact Mass616.13
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCOC(=O)OCOCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C27H26ClFN6O6S/c1-39-27(38)41-11-40-10-14-6-7-16(42-14)22-19(29)24(33-20-13-4-2-12(3-5-13)18(20)26(36)37)35-23(34-22)15-8-30-25-21(15)32-17(28)9-31-25/h6-9,12-13,18,20H,2-5,10-11H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t12?,13?,18-,20-/m0/s1
InChIKeyLONFRJYWHVPLLC-RXABYJMESA-N
XLogP5.49
TPSA161.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.06
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136935) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is COC(=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)-5-fluoro-6-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LONFRJYWHVPLLC-RXABYJMESA-N. The full InChI is InChI=1S/C27H26ClFN6O6S/c1-39-27(38)41-11-40-10-14-6-7-16(42-14)22-19(29)24(33-20-13-4-2-12(3-5-13)18(20)26(36)37)35-23(34-22)15-8-30-25-21(15)32-17(28)9-31-25/h6-9,12-13,18,20H,2-5,10-11H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t12?,13?,18-,20-/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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 617.06 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-[5-(methoxycarbonyloxymethoxymethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).